3-[1-[[1-[(Z)-2-chloro-4-(methylamino)but-2-enoyl]piperidin-3-yl]amino]ethenyl]-7-(2-methyl-4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one

C33H33ClN6O3S — CID 129222975

IUPAC3-[1-[[1-[(Z)-2-chloro-4-(methylamino)but-2-enoyl]piperidin-3-yl]amino]ethenyl]-7-(2-methyl-4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one
SMILESC=C(NC1CCCN(C(=O)/C(Cl)=C/CNC)C1)c1sc2nccc3c2c1NC(=O)N3c1ccc(Oc2ccccc2)cc1C
InChIInChI=1S/C33H33ClN6O3S/c1-20-18-24(43-23-9-5-4-6-10-23)11-12-26(20)40-27-14-16-36-31-28(27)29(38-33(40)42)30(44-31)21(2)37-22-8-7-17-39(19-22)32(41)25(34)13-15-35-3/h4-6,9-14,16,18,22,35,37H,2,7-8,15,17,19H2,1,3H3,(H,38,42)/b25-13-
InChIKeyKDDVEWQYTMIKPV-MXAYSNPKSA-N
MW629.19 g/mol
LogP6.97
Rot. Bonds9

About 3-[1-[[1-[(Z)-2-chloro-4-(methylamino)but-2-enoyl]piperidin-3-yl]amino]ethenyl]-7-(2-methyl-4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one

3-[1-[[1-[(Z)-2-chloro-4-(methylamino)but-2-enoyl]piperidin-3-yl]amino]ethenyl]-7-(2-methyl-4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one (PubChem CID 129222975) has the molecular formula C33H33ClN6O3S and a molecular weight of 629.19 g/mol. Its IUPAC name is 3-[1-[[1-[(Z)-2-chloro-4-(methylamino)but-2-enoyl]piperidin-3-yl]amino]ethenyl]-7-(2-methyl-4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one.

Molecular Properties

Compound Name3-[1-[[1-[(Z)-2-chloro-4-(methylamino)but-2-enoyl]piperidin-3-yl]amino]ethenyl]-7-(2-methyl-4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one
PubChem CID129222975
Molecular FormulaC33H33ClN6O3S
Molecular Weight629.19 g/mol
Exact Mass628.20
IUPAC Name3-[1-[[1-[(Z)-2-chloro-4-(methylamino)but-2-enoyl]piperidin-3-yl]amino]ethenyl]-7-(2-methyl-4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one
SMILESC=C(NC1CCCN(C(=O)/C(Cl)=C/CNC)C1)c1sc2nccc3c2c1NC(=O)N3c1ccc(Oc2ccccc2)cc1C
InChIInChI=1S/C33H33ClN6O3S/c1-20-18-24(43-23-9-5-4-6-10-23)11-12-26(20)40-27-14-16-36-31-28(27)29(38-33(40)42)30(44-31)21(2)37-22-8-7-17-39(19-22)32(41)25(34)13-15-35-3/h4-6,9-14,16,18,22,35,37H,2,7-8,15,17,19H2,1,3H3,(H,38,42)/b25-13-
InChIKeyKDDVEWQYTMIKPV-MXAYSNPKSA-N
XLogP6.97
TPSA98.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.19
LogP ≤ 56.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[1-[[1-[(Z)-2-chloro-4-(methylamino)but-2-enoyl]piperidin-3-yl]amino]ethenyl]-7-(2-methyl-4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one with MolForge

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Related Compounds

N-[(3R)-1-[(Z)-2-chlorobut-2-enoyl]piperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 129220320
N-[(3R)-1-[(3E)-5-(methylamino)penta-1,3-dien-2-yl]piperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 129223055
3-[1-[[3-(methylamino)cyclopentyl]amino]ethenyl]-7-(2-methyl-4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one
CID 129233949
N-[(3R)-1-[(Z)-2-fluorobut-2-enoyl]piperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 129220042
7-(2-methyl-4-phenoxyphenyl)-6-oxo-N-[(3R)-1-prop-2-ynoylpiperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 129219906
[(E)-4-[3-[[7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carbonyl]amino]piperidin-1-yl]-4-oxobut-2-enyl]carbamic acid
CID 130475286
N-[1-(2-cyanoacetyl)piperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 129220188
7-(2-methyl-4-phenoxyphenyl)-6-oxo-N-[1-[(E)-4-piperidin-1-ylbut-2-enoyl]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 134606954
N-[(3R)-1-[(E)-2-cyano-4,4-dimethylpent-2-enoyl]piperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 129220120
N-[1-[3-cyclopropyl-2-(trifluoromethyl)prop-2-enoyl]piperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 140812175
N-[1-[(E)-2-cyano-4,4-dimethylpent-2-enoyl]piperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;ethane
CID 145330358
N-[(3R)-1-[2-(methylamino)propanoyl]piperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 134606799

Frequently Asked Questions

What is the IUPAC name of 3-[1-[[1-[(Z)-2-chloro-4-(methylamino)but-2-enoyl]piperidin-3-yl]amino]ethenyl]-7-(2-methyl-4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one?
The IUPAC name of 3-[1-[[1-[(Z)-2-chloro-4-(methylamino)but-2-enoyl]piperidin-3-yl]amino]ethenyl]-7-(2-methyl-4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one (CID 129222975) is 3-[1-[[1-[(Z)-2-chloro-4-(methylamino)but-2-enoyl]piperidin-3-yl]amino]ethenyl]-7-(2-methyl-4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one.
What is the SMILES notation for 3-[1-[[1-[(Z)-2-chloro-4-(methylamino)but-2-enoyl]piperidin-3-yl]amino]ethenyl]-7-(2-methyl-4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one?
The canonical SMILES for 3-[1-[[1-[(Z)-2-chloro-4-(methylamino)but-2-enoyl]piperidin-3-yl]amino]ethenyl]-7-(2-methyl-4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one is C=C(NC1CCCN(C(=O)/C(Cl)=C/CNC)C1)c1sc2nccc3c2c1NC(=O)N3c1ccc(Oc2ccccc2)cc1C.
What is the InChIKey of 3-[1-[[1-[(Z)-2-chloro-4-(methylamino)but-2-enoyl]piperidin-3-yl]amino]ethenyl]-7-(2-methyl-4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one?
The InChIKey is KDDVEWQYTMIKPV-MXAYSNPKSA-N. The full InChI is InChI=1S/C33H33ClN6O3S/c1-20-18-24(43-23-9-5-4-6-10-23)11-12-26(20)40-27-14-16-36-31-28(27)29(38-33(40)42)30(44-31)21(2)37-22-8-7-17-39(19-22)32(41)25(34)13-15-35-3/h4-6,9-14,16,18,22,35,37H,2,7-8,15,17,19H2,1,3H3,(H,38,42)/b25-13-.
What are the key properties of 3-[1-[[1-[(Z)-2-chloro-4-(methylamino)but-2-enoyl]piperidin-3-yl]amino]ethenyl]-7-(2-methyl-4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one?
3-[1-[[1-[(Z)-2-chloro-4-(methylamino)but-2-enoyl]piperidin-3-yl]amino]ethenyl]-7-(2-methyl-4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one has a molecular weight of 629.19 g/mol, XLogP of 6.97, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[1-[(Z)-2-chloro-4-(methylamino)but-2-enoyl]piperidin-3-yl]amino]ethenyl]-7-(2-methyl-4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one is sourced from PubChem (CID 129222975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).