9-methyl-6-oxo-7-(4-phenoxyphenyl)-N-piperidin-3-yl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

C27H25N5O3S — CID 130474997

IUPAC9-methyl-6-oxo-7-(4-phenoxyphenyl)-N-piperidin-3-yl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
SMILESCc1cnc2sc(C(=O)NC3CCCNC3)c3c2c1N(c1ccc(Oc2ccccc2)cc1)C(=O)N3
InChIInChI=1S/C27H25N5O3S/c1-16-14-29-26-21-22(24(36-26)25(33)30-17-6-5-13-28-15-17)31-27(34)32(23(16)21)18-9-11-20(12-10-18)35-19-7-3-2-4-8-19/h2-4,7-12,14,17,28H,5-6,13,15H2,1H3,(H,30,33)(H,31,34)
InChIKeyRHXFSSMAFQRXOC-UHFFFAOYSA-N
MW499.60 g/mol
LogP5.56
Rot. Bonds5

About 9-methyl-6-oxo-7-(4-phenoxyphenyl)-N-piperidin-3-yl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

9-methyl-6-oxo-7-(4-phenoxyphenyl)-N-piperidin-3-yl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (PubChem CID 130474997) has the molecular formula C27H25N5O3S and a molecular weight of 499.60 g/mol. Its IUPAC name is 9-methyl-6-oxo-7-(4-phenoxyphenyl)-N-piperidin-3-yl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.

Molecular Properties

Compound Name9-methyl-6-oxo-7-(4-phenoxyphenyl)-N-piperidin-3-yl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
PubChem CID130474997
Molecular FormulaC27H25N5O3S
Molecular Weight499.60 g/mol
Exact Mass499.17
IUPAC Name9-methyl-6-oxo-7-(4-phenoxyphenyl)-N-piperidin-3-yl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
SMILESCc1cnc2sc(C(=O)NC3CCCNC3)c3c2c1N(c1ccc(Oc2ccccc2)cc1)C(=O)N3
InChIInChI=1S/C27H25N5O3S/c1-16-14-29-26-21-22(24(36-26)25(33)30-17-6-5-13-28-15-17)31-27(34)32(23(16)21)18-9-11-20(12-10-18)35-19-7-3-2-4-8-19/h2-4,7-12,14,17,28H,5-6,13,15H2,1H3,(H,30,33)(H,31,34)
InChIKeyRHXFSSMAFQRXOC-UHFFFAOYSA-N
XLogP5.56
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.60
LogP ≤ 55.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

7-(3-methyl-4-phenoxyphenyl)-6-oxo-N-piperidin-3-yl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 130475105
N-[(3R,4R)-3-hydroxypiperidin-4-yl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 129223255
7-(2,6-difluoro-4-phenoxyphenyl)-6-oxo-N-[(3R)-piperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 129219953
6-oxo-7-(6-phenoxy-3-pyridinyl)-N-pyrrolidin-3-yl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 130475156
7-(3-fluoro-2-methyl-4-phenoxyphenyl)-6-oxo-N-[(3R)-piperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 129220738
7-[4-(2,6-difluorophenoxy)-2-methylphenyl]-6-oxo-N-piperidin-3-yl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 130475098
7-[4-(dimethylamino)phenyl]-6-oxo-N-[(3R)-piperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 129220090
7-[4-(2-methoxyphenoxy)-2-methylphenyl]-6-oxo-N-piperidin-3-yl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 129220629
7-(2-methyl-4-phenoxyphenyl)-6-oxo-N-[1-(pyrrolidine-3-carbonyl)piperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 130474998
7-(3-chloro-4-methylphenyl)-6-oxo-N-[(3R)-piperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 129220071
6-oxo-N-[(3R)-piperidin-3-yl]-7-(3-propan-2-yloxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 129219907
N-[(1R,2R)-2-hydroxycyclopentyl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 129233743

Frequently Asked Questions

What is the IUPAC name of 9-methyl-6-oxo-7-(4-phenoxyphenyl)-N-piperidin-3-yl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
The IUPAC name of 9-methyl-6-oxo-7-(4-phenoxyphenyl)-N-piperidin-3-yl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (CID 130474997) is 9-methyl-6-oxo-7-(4-phenoxyphenyl)-N-piperidin-3-yl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.
What is the SMILES notation for 9-methyl-6-oxo-7-(4-phenoxyphenyl)-N-piperidin-3-yl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
The canonical SMILES for 9-methyl-6-oxo-7-(4-phenoxyphenyl)-N-piperidin-3-yl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is Cc1cnc2sc(C(=O)NC3CCCNC3)c3c2c1N(c1ccc(Oc2ccccc2)cc1)C(=O)N3.
What is the InChIKey of 9-methyl-6-oxo-7-(4-phenoxyphenyl)-N-piperidin-3-yl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
The InChIKey is RHXFSSMAFQRXOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O3S/c1-16-14-29-26-21-22(24(36-26)25(33)30-17-6-5-13-28-15-17)31-27(34)32(23(16)21)18-9-11-20(12-10-18)35-19-7-3-2-4-8-19/h2-4,7-12,14,17,28H,5-6,13,15H2,1H3,(H,30,33)(H,31,34).
What are the key properties of 9-methyl-6-oxo-7-(4-phenoxyphenyl)-N-piperidin-3-yl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
9-methyl-6-oxo-7-(4-phenoxyphenyl)-N-piperidin-3-yl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide has a molecular weight of 499.60 g/mol, XLogP of 5.56, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-6-oxo-7-(4-phenoxyphenyl)-N-piperidin-3-yl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is sourced from PubChem (CID 130474997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).