anisole;N-(1-buta-1,3-dien-2-ylpiperidin-3-yl)-6-oxo-7-phenyl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;6-oxo-7-phenyl-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

C61H60N10O7S2 — CID 160593955

IUPACanisole;N-(1-buta-1,3-dien-2-ylpiperidin-3-yl)-6-oxo-7-phenyl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;6-oxo-7-phenyl-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
SMILESC=CC(=C)N1CCCC(NC(=O)c2sc3nccc4c3c2NC(=O)N4c2ccccc2)C1.C=CC(=O)N1CCC[C@@H](NC(=O)c2sc3nccc4c3c2NC(=O)N4c2ccccc2)C1.COc1ccccc1.COc1ccccc1
InChIInChI=1S/C24H23N5O2S.C23H21N5O3S.2C7H8O/c1-3-15(2)28-13-7-8-16(14-28)26-22(30)21-20-19-18(11-12-25-23(19)32-21)29(24(31)27-20)17-9-5-4-6-10-17;1-2-17(29)27-12-6-7-14(13-27)25-21(30)20-19-18-16(10-11-24-22(18)32-20)28(23(31)26-19)15-8-4-3-5-9-15;2*1-8-7-5-3-2-4-6-7/h3-6,9-12,16H,1-2,7-8,13-14H2,(H,26,30)(H,27,31);2-5,8-11,14H,1,6-7,12-13H2,(H,25,30)(H,26,31);2*2-6H,1H3/t;14-;;/m.1../s1
InChIKeyRDJQSYFCILVJSL-BHHCLOTLSA-N
MW1109.35 g/mol
LogP12.15
Rot. Bonds11

About anisole;N-(1-buta-1,3-dien-2-ylpiperidin-3-yl)-6-oxo-7-phenyl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;6-oxo-7-phenyl-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

anisole;N-(1-buta-1,3-dien-2-ylpiperidin-3-yl)-6-oxo-7-phenyl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;6-oxo-7-phenyl-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 (PubChem CID 160593955) has the molecular formula C61H60N10O7S2 and a molecular weight of 1109.35 g/mol. Its IUPAC name is anisole;N-(1-buta-1,3-dien-2-ylpiperidin-3-yl)-6-oxo-7-phenyl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;6-oxo-7-phenyl-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.

Molecular Properties

Compound Nameanisole;N-(1-buta-1,3-dien-2-ylpiperidin-3-yl)-6-oxo-7-phenyl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;6-oxo-7-phenyl-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
PubChem CID160593955
Molecular FormulaC61H60N10O7S2
Molecular Weight1109.35 g/mol
Exact Mass1108.41
IUPAC Nameanisole;N-(1-buta-1,3-dien-2-ylpiperidin-3-yl)-6-oxo-7-phenyl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;6-oxo-7-phenyl-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
SMILESC=CC(=C)N1CCCC(NC(=O)c2sc3nccc4c3c2NC(=O)N4c2ccccc2)C1.C=CC(=O)N1CCC[C@@H](NC(=O)c2sc3nccc4c3c2NC(=O)N4c2ccccc2)C1.COc1ccccc1.COc1ccccc1
InChIInChI=1S/C24H23N5O2S.C23H21N5O3S.2C7H8O/c1-3-15(2)28-13-7-8-16(14-28)26-22(30)21-20-19-18(11-12-25-23(19)32-21)29(24(31)27-20)17-9-5-4-6-10-17;1-2-17(29)27-12-6-7-14(13-27)25-21(30)20-19-18-16(10-11-24-22(18)32-20)28(23(31)26-19)15-8-4-3-5-9-15;2*1-8-7-5-3-2-4-6-7/h3-6,9-12,16H,1-2,7-8,13-14H2,(H,26,30)(H,27,31);2-5,8-11,14H,1,6-7,12-13H2,(H,25,30)(H,26,31);2*2-6H,1H3/t;14-;;/m.1../s1
InChIKeyRDJQSYFCILVJSL-BHHCLOTLSA-N
XLogP12.15
TPSA190.67 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001109.35
LogP ≤ 512.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze anisole;N-(1-buta-1,3-dien-2-ylpiperidin-3-yl)-6-oxo-7-phenyl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;6-oxo-7-phenyl-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 with MolForge

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Related Compounds

7-(2-methyl-4-phenoxyphenyl)-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 129219895
7-(6-cyclobutyloxy-4-methyl-3-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 129219927
7-(6-cyclopentyloxy-4-methyl-3-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 129219947
(R)-N-(1-Acryloylpyrrolidin-3-yl)-5-(*S)-(2-methyl-4-phenoxyphenyl)-4-oxo4,5-dihydro-3H-1-thia-3,5,8-triazaacenaphthylene-2-carboxamide.
CID 129219978
6-oxo-7-(4-propan-2-yloxyphenyl)-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 129220021
7-(2-methyl-4-phenoxyphenyl)-6-oxo-N-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 129220078
7-(2-methyl-4-propan-2-yloxyphenyl)-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 129220082
7-(4-methyl-6-propan-2-yloxy-3-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 129220107
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
7-(4-methyl-6-phenoxy-3-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 129220147
6-oxo-7-(4-phenoxyphenyl)-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 129220345
7-(2-methyl-4-phenoxyphenyl)-6-oxo-N-(1-prop-2-enoylazetidin-3-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 129220389

Frequently Asked Questions

What is the IUPAC name of anisole;N-(1-buta-1,3-dien-2-ylpiperidin-3-yl)-6-oxo-7-phenyl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;6-oxo-7-phenyl-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?
The IUPAC name of anisole;N-(1-buta-1,3-dien-2-ylpiperidin-3-yl)-6-oxo-7-phenyl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;6-oxo-7-phenyl-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 160593955) is anisole;N-(1-buta-1,3-dien-2-ylpiperidin-3-yl)-6-oxo-7-phenyl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;6-oxo-7-phenyl-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.
What is the SMILES notation for anisole;N-(1-buta-1,3-dien-2-ylpiperidin-3-yl)-6-oxo-7-phenyl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;6-oxo-7-phenyl-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?
The canonical SMILES for anisole;N-(1-buta-1,3-dien-2-ylpiperidin-3-yl)-6-oxo-7-phenyl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;6-oxo-7-phenyl-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 is C=CC(=C)N1CCCC(NC(=O)c2sc3nccc4c3c2NC(=O)N4c2ccccc2)C1.C=CC(=O)N1CCC[C@@H](NC(=O)c2sc3nccc4c3c2NC(=O)N4c2ccccc2)C1.COc1ccccc1.COc1ccccc1.
What is the InChIKey of anisole;N-(1-buta-1,3-dien-2-ylpiperidin-3-yl)-6-oxo-7-phenyl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;6-oxo-7-phenyl-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?
The InChIKey is RDJQSYFCILVJSL-BHHCLOTLSA-N. The full InChI is InChI=1S/C24H23N5O2S.C23H21N5O3S.2C7H8O/c1-3-15(2)28-13-7-8-16(14-28)26-22(30)21-20-19-18(11-12-25-23(19)32-21)29(24(31)27-20)17-9-5-4-6-10-17;1-2-17(29)27-12-6-7-14(13-27)25-21(30)20-19-18-16(10-11-24-22(18)32-20)28(23(31)26-19)15-8-4-3-5-9-15;2*1-8-7-5-3-2-4-6-7/h3-6,9-12,16H,1-2,7-8,13-14H2,(H,26,30)(H,27,31);2-5,8-11,14H,1,6-7,12-13H2,(H,25,30)(H,26,31);2*2-6H,1H3/t;14-;;/m.1../s1.
What are the key properties of anisole;N-(1-buta-1,3-dien-2-ylpiperidin-3-yl)-6-oxo-7-phenyl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;6-oxo-7-phenyl-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?
anisole;N-(1-buta-1,3-dien-2-ylpiperidin-3-yl)-6-oxo-7-phenyl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;6-oxo-7-phenyl-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 has a molecular weight of 1109.35 g/mol, XLogP of 12.15, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for anisole;N-(1-buta-1,3-dien-2-ylpiperidin-3-yl)-6-oxo-7-phenyl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;6-oxo-7-phenyl-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 is sourced from PubChem (CID 160593955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).