3-(4-methylpiperazine-1-carbonyl)-7-(4-phenoxyphenyl)-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one;N-(4-methylpiperazin-1-yl)-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;6-oxo-7-(4-phenoxyphenyl)-N-(2-pyridin-2-ylethyl)-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

C77H65N19O9S3 — CID 160774797

IUPAC3-(4-methylpiperazine-1-carbonyl)-7-(4-phenoxyphenyl)-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one;N-(4-methylpiperazin-1-yl)-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;6-oxo-7-(4-phenoxyphenyl)-N-(2-pyridin-2-ylethyl)-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
SMILESCN1CCN(C(=O)c2sc3ncnc4c3c2NC(=O)N4c2ccc(Oc3ccccc3)cc2)CC1.CN1CCN(NC(=O)c2sc3ncnc4c3c2NC(=O)N4c2ccc(Oc3ccccc3)cc2)CC1.O=C(NCCc1ccccn1)c1sc2ncnc3c2c1NC(=O)N3c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C27H20N6O3S.C25H23N7O3S.C25H22N6O3S/c34-25(29-15-13-17-6-4-5-14-28-17)23-22-21-24(30-16-31-26(21)37-23)33(27(35)32-22)18-9-11-20(12-10-18)36-19-7-2-1-3-8-19;1-30-11-13-31(14-12-30)29-23(33)21-20-19-22(26-15-27-24(19)36-21)32(25(34)28-20)16-7-9-18(10-8-16)35-17-5-3-2-4-6-17;1-29-11-13-30(14-12-29)24(32)21-20-19-22(26-15-27-23(19)35-21)31(25(33)28-20)16-7-9-18(10-8-16)34-17-5-3-2-4-6-17/h1-12,14,16H,13,15H2,(H,29,34)(H,32,35);2-10,15H,11-14H2,1H3,(H,28,34)(H,29,33);2-10,15H,11-14H2,1H3,(H,28,33)
InChIKeyRZUNBUQSSHTBBE-UHFFFAOYSA-N
MW1496.69 g/mol
LogP14.15
Rot. Bonds16

About 3-(4-methylpiperazine-1-carbonyl)-7-(4-phenoxyphenyl)-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one;N-(4-methylpiperazin-1-yl)-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;6-oxo-7-(4-phenoxyphenyl)-N-(2-pyridin-2-ylethyl)-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

3-(4-methylpiperazine-1-carbonyl)-7-(4-phenoxyphenyl)-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one;N-(4-methylpiperazin-1-yl)-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;6-oxo-7-(4-phenoxyphenyl)-N-(2-pyridin-2-ylethyl)-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (PubChem CID 160774797) has the molecular formula C77H65N19O9S3 and a molecular weight of 1496.69 g/mol. Its IUPAC name is 3-(4-methylpiperazine-1-carbonyl)-7-(4-phenoxyphenyl)-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one;N-(4-methylpiperazin-1-yl)-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;6-oxo-7-(4-phenoxyphenyl)-N-(2-pyridin-2-ylethyl)-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.

Molecular Properties

Compound Name3-(4-methylpiperazine-1-carbonyl)-7-(4-phenoxyphenyl)-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one;N-(4-methylpiperazin-1-yl)-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;6-oxo-7-(4-phenoxyphenyl)-N-(2-pyridin-2-ylethyl)-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
PubChem CID160774797
Molecular FormulaC77H65N19O9S3
Molecular Weight1496.69 g/mol
Exact Mass1495.44
IUPAC Name3-(4-methylpiperazine-1-carbonyl)-7-(4-phenoxyphenyl)-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one;N-(4-methylpiperazin-1-yl)-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;6-oxo-7-(4-phenoxyphenyl)-N-(2-pyridin-2-ylethyl)-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
SMILESCN1CCN(C(=O)c2sc3ncnc4c3c2NC(=O)N4c2ccc(Oc3ccccc3)cc2)CC1.CN1CCN(NC(=O)c2sc3ncnc4c3c2NC(=O)N4c2ccc(Oc3ccccc3)cc2)CC1.O=C(NCCc1ccccn1)c1sc2ncnc3c2c1NC(=O)N3c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C27H20N6O3S.C25H23N7O3S.C25H22N6O3S/c34-25(29-15-13-17-6-4-5-14-28-17)23-22-21-24(30-16-31-26(21)37-23)33(27(35)32-22)18-9-11-20(12-10-18)36-19-7-2-1-3-8-19;1-30-11-13-31(14-12-30)29-23(33)21-20-19-22(26-15-27-24(19)36-21)32(25(34)28-20)16-7-9-18(10-8-16)35-17-5-3-2-4-6-17;1-29-11-13-30(14-12-29)24(32)21-20-19-22(26-15-27-23(19)35-21)31(25(33)28-20)16-7-9-18(10-8-16)34-17-5-3-2-4-6-17/h1-12,14,16H,13,15H2,(H,29,34)(H,32,35);2-10,15H,11-14H2,1H3,(H,28,34)(H,29,33);2-10,15H,11-14H2,1H3,(H,28,33)
InChIKeyRZUNBUQSSHTBBE-UHFFFAOYSA-N
XLogP14.15
TPSA303.17 Ų
H-Bond Donors5
H-Bond Acceptors22
Rotatable Bonds16
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001496.69
LogP ≤ 514.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1022

Analyze 3-(4-methylpiperazine-1-carbonyl)-7-(4-phenoxyphenyl)-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one;N-(4-methylpiperazin-1-yl)-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;6-oxo-7-(4-phenoxyphenyl)-N-(2-pyridin-2-ylethyl)-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide with MolForge

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Related Compounds

7-(3-methyl-5-phenoxy-2-pyridinyl)-6-oxo-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 129220135
N-[4-[(4-fluoropiperidin-1-yl)methyl]phenyl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 15940410
7-[4-(3-fluorophenoxy)phenyl]-6-oxo-N-[4-(piperidin-1-ylmethyl)phenyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 57808627
7-(3-fluoro-4-phenoxyphenyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 57808660
N-[4-[(3-fluoropiperidin-1-yl)methyl]phenyl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 57808712
7-[4-(4-fluorophenoxy)phenyl]-N-(1-methylpiperidin-4-yl)-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 57808726
5-methyl-N-(4-phenoxyphenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 4407629
2,5-dimethyl-N-(4-phenoxyphenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 4608199
N-[4-[(4-methoxypiperidin-1-yl)methyl]phenyl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 11949621
N-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 15940553
6-oxo-7-(4-phenoxyphenyl)-N-[4-(2-piperidin-1-ylethyl)phenyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 57808620
N-[4-[[4-(dimethylamino)piperidin-1-yl]methyl]phenyl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 57808623

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylpiperazine-1-carbonyl)-7-(4-phenoxyphenyl)-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one;N-(4-methylpiperazin-1-yl)-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;6-oxo-7-(4-phenoxyphenyl)-N-(2-pyridin-2-ylethyl)-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
The IUPAC name of 3-(4-methylpiperazine-1-carbonyl)-7-(4-phenoxyphenyl)-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one;N-(4-methylpiperazin-1-yl)-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;6-oxo-7-(4-phenoxyphenyl)-N-(2-pyridin-2-ylethyl)-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (CID 160774797) is 3-(4-methylpiperazine-1-carbonyl)-7-(4-phenoxyphenyl)-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one;N-(4-methylpiperazin-1-yl)-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;6-oxo-7-(4-phenoxyphenyl)-N-(2-pyridin-2-ylethyl)-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.
What is the SMILES notation for 3-(4-methylpiperazine-1-carbonyl)-7-(4-phenoxyphenyl)-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one;N-(4-methylpiperazin-1-yl)-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;6-oxo-7-(4-phenoxyphenyl)-N-(2-pyridin-2-ylethyl)-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
The canonical SMILES for 3-(4-methylpiperazine-1-carbonyl)-7-(4-phenoxyphenyl)-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one;N-(4-methylpiperazin-1-yl)-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;6-oxo-7-(4-phenoxyphenyl)-N-(2-pyridin-2-ylethyl)-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is CN1CCN(C(=O)c2sc3ncnc4c3c2NC(=O)N4c2ccc(Oc3ccccc3)cc2)CC1.CN1CCN(NC(=O)c2sc3ncnc4c3c2NC(=O)N4c2ccc(Oc3ccccc3)cc2)CC1.O=C(NCCc1ccccn1)c1sc2ncnc3c2c1NC(=O)N3c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 3-(4-methylpiperazine-1-carbonyl)-7-(4-phenoxyphenyl)-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one;N-(4-methylpiperazin-1-yl)-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;6-oxo-7-(4-phenoxyphenyl)-N-(2-pyridin-2-ylethyl)-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
The InChIKey is RZUNBUQSSHTBBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N6O3S.C25H23N7O3S.C25H22N6O3S/c34-25(29-15-13-17-6-4-5-14-28-17)23-22-21-24(30-16-31-26(21)37-23)33(27(35)32-22)18-9-11-20(12-10-18)36-19-7-2-1-3-8-19;1-30-11-13-31(14-12-30)29-23(33)21-20-19-22(26-15-27-24(19)36-21)32(25(34)28-20)16-7-9-18(10-8-16)35-17-5-3-2-4-6-17;1-29-11-13-30(14-12-29)24(32)21-20-19-22(26-15-27-23(19)35-21)31(25(33)28-20)16-7-9-18(10-8-16)34-17-5-3-2-4-6-17/h1-12,14,16H,13,15H2,(H,29,34)(H,32,35);2-10,15H,11-14H2,1H3,(H,28,34)(H,29,33);2-10,15H,11-14H2,1H3,(H,28,33).
What are the key properties of 3-(4-methylpiperazine-1-carbonyl)-7-(4-phenoxyphenyl)-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one;N-(4-methylpiperazin-1-yl)-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;6-oxo-7-(4-phenoxyphenyl)-N-(2-pyridin-2-ylethyl)-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
3-(4-methylpiperazine-1-carbonyl)-7-(4-phenoxyphenyl)-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one;N-(4-methylpiperazin-1-yl)-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;6-oxo-7-(4-phenoxyphenyl)-N-(2-pyridin-2-ylethyl)-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide has a molecular weight of 1496.69 g/mol, XLogP of 14.15, 16 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylpiperazine-1-carbonyl)-7-(4-phenoxyphenyl)-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one;N-(4-methylpiperazin-1-yl)-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;6-oxo-7-(4-phenoxyphenyl)-N-(2-pyridin-2-ylethyl)-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is sourced from PubChem (CID 160774797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).