N-[3-[4-(dimethylamino)but-2-enoylamino]phenyl]-3-methyl-5-oxo-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxamide

C25H27N5O3S — CID 123635876

IUPACN-[3-[4-(dimethylamino)but-2-enoylamino]phenyl]-3-methyl-5-oxo-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxamide
SMILESCC1CNc2c(sc3ccc(C(=O)Nc4cccc(NC(=O)C=CCN(C)C)c4)cc23)C(=O)N1
InChIInChI=1S/C25H27N5O3S/c1-15-14-26-22-19-12-16(9-10-20(19)34-23(22)25(33)27-15)24(32)29-18-7-4-6-17(13-18)28-21(31)8-5-11-30(2)3/h4-10,12-13,15,26H,11,14H2,1-3H3,(H,27,33)(H,28,31)(H,29,32)
InChIKeyGQUSOHCDZHNTBD-UHFFFAOYSA-N
MW477.59 g/mol
LogP3.75
Rot. Bonds6

About N-[3-[4-(dimethylamino)but-2-enoylamino]phenyl]-3-methyl-5-oxo-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxamide

N-[3-[4-(dimethylamino)but-2-enoylamino]phenyl]-3-methyl-5-oxo-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxamide (PubChem CID 123635876) has the molecular formula C25H27N5O3S and a molecular weight of 477.59 g/mol. Its IUPAC name is N-[3-[4-(dimethylamino)but-2-enoylamino]phenyl]-3-methyl-5-oxo-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxamide.

Molecular Properties

Compound NameN-[3-[4-(dimethylamino)but-2-enoylamino]phenyl]-3-methyl-5-oxo-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxamide
PubChem CID123635876
Molecular FormulaC25H27N5O3S
Molecular Weight477.59 g/mol
Exact Mass477.18
IUPAC NameN-[3-[4-(dimethylamino)but-2-enoylamino]phenyl]-3-methyl-5-oxo-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxamide
SMILESCC1CNc2c(sc3ccc(C(=O)Nc4cccc(NC(=O)C=CCN(C)C)c4)cc23)C(=O)N1
InChIInChI=1S/C25H27N5O3S/c1-15-14-26-22-19-12-16(9-10-20(19)34-23(22)25(33)27-15)24(32)29-18-7-4-6-17(13-18)28-21(31)8-5-11-30(2)3/h4-10,12-13,15,26H,11,14H2,1-3H3,(H,27,33)(H,28,31)(H,29,32)
InChIKeyGQUSOHCDZHNTBD-UHFFFAOYSA-N
XLogP3.75
TPSA102.57 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.59
LogP ≤ 53.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[3-[4-(dimethylamino)but-2-enoylamino]phenyl]-3-methyl-5-oxo-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

9-[[[4-[4-(dimethylamino)but-2-enoyl]-2,3-dihydro-1,4-benzoxazin-6-yl]amino]methyl]-3-methyl-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepin-5-one
CID 123945753
(E)-4-(dimethylamino)-N-(3-methylphenyl)but-2-enamide
CID 118034064
6-bromo-N-[4-[[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoyl]amino]phenyl]pyridine-2-carboxamide
CID 134557642
4-(dimethylamino)-N-phenylbut-2-enamide
CID 72514761
4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[6-(4-phenylanilino)pyrimidin-4-yl]amino]phenyl]benzamide
CID 155535959
N-[3-[[5-chloro-6-(2,3-dihydro-1H-indol-3-yl)-2-pyridinyl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide
CID 154592089
(E)-4-(dimethylamino)-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)but-2-enamide
CID 172614120
N-cyclohexyl-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide
CID 135141538
(3R)-N-[6-[2-(dimethylamino)ethoxy]-5-(prop-2-enoylamino)-3-pyridinyl]-3-methyl-5-oxo-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxamide;(3R)-N-(2,2-dimethyl-4-prop-2-enoyl-3H-1,4-benzoxazin-6-yl)-3-methyl-5-oxo-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxamide;(3R)-3-methyl-N-[6-methyl-5-(prop-2-enoylamino)-3-pyridinyl]-5-oxo-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxamide;(3R)-3-methyl-N-[(2R)-2-methyl-4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl]-5-oxo-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxamide;(3R)-3-methyl-5-oxo-N-[2-(2-oxobut-3-enyl)-5-piperidin-1-ylthiophen-3-yl]-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxamide
CID 157089276
4-[(2,6-dichlorobenzoyl)amino]-N-[4-[[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoyl]amino]phenyl]-1H-pyrazole-3-carboxamide
CID 152631606
4-[4-(dimethylamino)but-2-enoylamino]benzoyl chloride
CID 123561810
N-[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-5-methylthiophene-2-carboxamide
CID 176557413

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(dimethylamino)but-2-enoylamino]phenyl]-3-methyl-5-oxo-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxamide?
The IUPAC name of N-[3-[4-(dimethylamino)but-2-enoylamino]phenyl]-3-methyl-5-oxo-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxamide (CID 123635876) is N-[3-[4-(dimethylamino)but-2-enoylamino]phenyl]-3-methyl-5-oxo-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxamide.
What is the SMILES notation for N-[3-[4-(dimethylamino)but-2-enoylamino]phenyl]-3-methyl-5-oxo-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxamide?
The canonical SMILES for N-[3-[4-(dimethylamino)but-2-enoylamino]phenyl]-3-methyl-5-oxo-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxamide is CC1CNc2c(sc3ccc(C(=O)Nc4cccc(NC(=O)C=CCN(C)C)c4)cc23)C(=O)N1.
What is the InChIKey of N-[3-[4-(dimethylamino)but-2-enoylamino]phenyl]-3-methyl-5-oxo-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxamide?
The InChIKey is GQUSOHCDZHNTBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O3S/c1-15-14-26-22-19-12-16(9-10-20(19)34-23(22)25(33)27-15)24(32)29-18-7-4-6-17(13-18)28-21(31)8-5-11-30(2)3/h4-10,12-13,15,26H,11,14H2,1-3H3,(H,27,33)(H,28,31)(H,29,32).
What are the key properties of N-[3-[4-(dimethylamino)but-2-enoylamino]phenyl]-3-methyl-5-oxo-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxamide?
N-[3-[4-(dimethylamino)but-2-enoylamino]phenyl]-3-methyl-5-oxo-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxamide has a molecular weight of 477.59 g/mol, XLogP of 3.75, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(dimethylamino)but-2-enoylamino]phenyl]-3-methyl-5-oxo-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxamide is sourced from PubChem (CID 123635876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).