3-methyl-5-oxo-N-(1-prop-2-enoylpiperidin-3-yl)-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxamide

C21H24N4O3S — CID 123446592

IUPAC3-methyl-5-oxo-N-(1-prop-2-enoylpiperidin-3-yl)-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxamide
SMILESC=CC(=O)N1CCCC(NC(=O)c2ccc3sc4c(c3c2)NCC(C)NC4=O)C1
InChIInChI=1S/C21H24N4O3S/c1-3-17(26)25-8-4-5-14(11-25)24-20(27)13-6-7-16-15(9-13)18-19(29-16)21(28)23-12(2)10-22-18/h3,6-7,9,12,14,22H,1,4-5,8,10-11H2,2H3,(H,23,28)(H,24,27)
InChIKeyUJMSABPCQMBRGT-UHFFFAOYSA-N
MW412.52 g/mol
LogP2.35
Rot. Bonds3

About 3-methyl-5-oxo-N-(1-prop-2-enoylpiperidin-3-yl)-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxamide

3-methyl-5-oxo-N-(1-prop-2-enoylpiperidin-3-yl)-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxamide (PubChem CID 123446592) has the molecular formula C21H24N4O3S and a molecular weight of 412.52 g/mol. Its IUPAC name is 3-methyl-5-oxo-N-(1-prop-2-enoylpiperidin-3-yl)-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxamide.

Molecular Properties

Compound Name3-methyl-5-oxo-N-(1-prop-2-enoylpiperidin-3-yl)-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxamide
PubChem CID123446592
Molecular FormulaC21H24N4O3S
Molecular Weight412.52 g/mol
Exact Mass412.16
IUPAC Name3-methyl-5-oxo-N-(1-prop-2-enoylpiperidin-3-yl)-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxamide
SMILESC=CC(=O)N1CCCC(NC(=O)c2ccc3sc4c(c3c2)NCC(C)NC4=O)C1
InChIInChI=1S/C21H24N4O3S/c1-3-17(26)25-8-4-5-14(11-25)24-20(27)13-6-7-16-15(9-13)18-19(29-16)21(28)23-12(2)10-22-18/h3,6-7,9,12,14,22H,1,4-5,8,10-11H2,2H3,(H,23,28)(H,24,27)
InChIKeyUJMSABPCQMBRGT-UHFFFAOYSA-N
XLogP2.35
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[1-ethenylsulfonyl-6-[[5-oxo-9-[(1-prop-2-enoylpiperidin-3-yl)carbamoyl]-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepin-3-yl]methyl]piperidin-3-yl]-3-methyl-5-oxo-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxamide
CID 123831685
N-cyclopentylprop-2-enamide;3-methyl-5-oxo-N-[4-(prop-2-enoylamino)oxolan-3-yl]-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxamide;(3R)-3-methyl-5-oxo-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxamide
CID 144715039
N-(1-ethenylsulfonylpiperidin-3-yl)-2'-[[(2S)-6-[[(3R)-3-methyl-5-oxo-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carbonyl]amino]-4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-5-oxospiro[2,4-dihydro-1H-[1]benzothiolo[3,2-e][1,4]diazepine-3,1'-cyclopropane]-9-carboxamide
CID 144714911
(3R)-3-methyl-5-oxo-N-[(2R)-2-[2-[(3R)-5-oxo-9-[(1-prop-2-enoyl-3,4-dihydro-2H-quinolin-7-yl)carbamoyl]-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepin-3-yl]ethyl]-4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl]-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxamide
CID 144715100
1-oxo-N-(1-prop-2-enoylpiperidin-3-yl)-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxamide
CID 118597413
N-(1-prop-2-enoylpiperidin-3-yl)acetamide
CID 60949044
7-(3-chloro-4-methylphenyl)-6-oxo-N-(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 130474786
methoxymethane;6-oxo-7-phenyl-N-(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 161160691
7-(2-methyl-4-propan-2-ylphenyl)-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 129223053
(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
N-[1-[4-[ethenyl(prop-2-enoyl)amino]benzoyl]piperidin-3-yl]-1H-indole-6-carboxamide
CID 143028605
N-[(3S)-1-prop-2-enoylpiperidin-3-yl]-1-benzothiophene-2-sulfonamide
CID 172888723

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-oxo-N-(1-prop-2-enoylpiperidin-3-yl)-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxamide?
The IUPAC name of 3-methyl-5-oxo-N-(1-prop-2-enoylpiperidin-3-yl)-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxamide (CID 123446592) is 3-methyl-5-oxo-N-(1-prop-2-enoylpiperidin-3-yl)-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxamide.
What is the SMILES notation for 3-methyl-5-oxo-N-(1-prop-2-enoylpiperidin-3-yl)-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxamide?
The canonical SMILES for 3-methyl-5-oxo-N-(1-prop-2-enoylpiperidin-3-yl)-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxamide is C=CC(=O)N1CCCC(NC(=O)c2ccc3sc4c(c3c2)NCC(C)NC4=O)C1.
What is the InChIKey of 3-methyl-5-oxo-N-(1-prop-2-enoylpiperidin-3-yl)-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxamide?
The InChIKey is UJMSABPCQMBRGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3S/c1-3-17(26)25-8-4-5-14(11-25)24-20(27)13-6-7-16-15(9-13)18-19(29-16)21(28)23-12(2)10-22-18/h3,6-7,9,12,14,22H,1,4-5,8,10-11H2,2H3,(H,23,28)(H,24,27).
What are the key properties of 3-methyl-5-oxo-N-(1-prop-2-enoylpiperidin-3-yl)-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxamide?
3-methyl-5-oxo-N-(1-prop-2-enoylpiperidin-3-yl)-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxamide has a molecular weight of 412.52 g/mol, XLogP of 2.35, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-oxo-N-(1-prop-2-enoylpiperidin-3-yl)-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxamide is sourced from PubChem (CID 123446592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).