N-[(2S)-1-[(1-methyl-2-oxo-5-thiophen-2-yl-3H-1,4-benzodiazepin-3-yl)amino]-1-oxopropan-2-yl]butanamide

C21H24N4O3S — CID 10364360

IUPACN-[(2S)-1-[(1-methyl-2-oxo-5-thiophen-2-yl-3H-1,4-benzodiazepin-3-yl)amino]-1-oxopropan-2-yl]butanamide
SMILESCCCC(=O)N[C@@H](C)C(=O)NC1N=C(c2cccs2)c2ccccc2N(C)C1=O
InChIInChI=1S/C21H24N4O3S/c1-4-8-17(26)22-13(2)20(27)24-19-21(28)25(3)15-10-6-5-9-14(15)18(23-19)16-11-7-12-29-16/h5-7,9-13,19H,4,8H2,1-3H3,(H,22,26)(H,24,27)/t13-,19?/m0/s1
InChIKeyNVCIKHGIJTUNGZ-YTJLLHSVSA-N
MW412.52 g/mol
LogP2.31
Rot. Bonds6

About N-[(2S)-1-[(1-methyl-2-oxo-5-thiophen-2-yl-3H-1,4-benzodiazepin-3-yl)amino]-1-oxopropan-2-yl]butanamide

N-[(2S)-1-[(1-methyl-2-oxo-5-thiophen-2-yl-3H-1,4-benzodiazepin-3-yl)amino]-1-oxopropan-2-yl]butanamide (PubChem CID 10364360) has the molecular formula C21H24N4O3S and a molecular weight of 412.52 g/mol. Its IUPAC name is N-[(2S)-1-[(1-methyl-2-oxo-5-thiophen-2-yl-3H-1,4-benzodiazepin-3-yl)amino]-1-oxopropan-2-yl]butanamide.

Molecular Properties

Compound NameN-[(2S)-1-[(1-methyl-2-oxo-5-thiophen-2-yl-3H-1,4-benzodiazepin-3-yl)amino]-1-oxopropan-2-yl]butanamide
PubChem CID10364360
Molecular FormulaC21H24N4O3S
Molecular Weight412.52 g/mol
Exact Mass412.16
IUPAC NameN-[(2S)-1-[(1-methyl-2-oxo-5-thiophen-2-yl-3H-1,4-benzodiazepin-3-yl)amino]-1-oxopropan-2-yl]butanamide
SMILESCCCC(=O)N[C@@H](C)C(=O)NC1N=C(c2cccs2)c2ccccc2N(C)C1=O
InChIInChI=1S/C21H24N4O3S/c1-4-8-17(26)22-13(2)20(27)24-19-21(28)25(3)15-10-6-5-9-14(15)18(23-19)16-11-7-12-29-16/h5-7,9-13,19H,4,8H2,1-3H3,(H,22,26)(H,24,27)/t13-,19?/m0/s1
InChIKeyNVCIKHGIJTUNGZ-YTJLLHSVSA-N
XLogP2.31
TPSA90.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(2S)-1-[(1-methyl-2-oxo-5-thiophen-2-yl-3H-1,4-benzodiazepin-3-yl)amino]-1-oxopropan-2-yl]butanamide with MolForge

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Related Compounds

(2S)-2-[[2-(3-fluorophenyl)acetyl]amino]-N-(1-methyl-2-oxo-5-thiophen-2-yl-3H-1,4-benzodiazepin-3-yl)propanamide
CID 22984138
N-[(2S)-1-[[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-5-thiophen-2-ylpentanamide
CID 22984536
2-[3-(benzenesulfonyl)propanoylamino]-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide
CID 174417740
3-methyl-N-[(2S)-1-[[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]butanamide
CID 22984545
N-[(2S)-1-[[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-4-thiophen-2-ylbutanamide
CID 10289714
N-[(2S)-1-[(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)amino]-1-oxopropan-2-yl]-3,3-diphenylpropanamide
CID 10209246
4,4,4-trifluoro-N-[(2S)-1-[(1-methyl-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl)amino]-1-oxopropan-2-yl]butanamide
CID 22984161
5-methyl-N-[(2S)-1-[[(3S)-1-methyl-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]hexanamide
CID 70142541
(2S)-2-[[2-(2,3-dihydro-1H-inden-2-yl)acetyl]amino]-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide
CID 22984479
(2S)-2-[[2-(2,6-difluorophenyl)acetyl]amino]-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide
CID 10051253
2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide
CID 67497396
(2S)-2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)propanamide
CID 10141651

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(1-methyl-2-oxo-5-thiophen-2-yl-3H-1,4-benzodiazepin-3-yl)amino]-1-oxopropan-2-yl]butanamide?
The IUPAC name of N-[(2S)-1-[(1-methyl-2-oxo-5-thiophen-2-yl-3H-1,4-benzodiazepin-3-yl)amino]-1-oxopropan-2-yl]butanamide (CID 10364360) is N-[(2S)-1-[(1-methyl-2-oxo-5-thiophen-2-yl-3H-1,4-benzodiazepin-3-yl)amino]-1-oxopropan-2-yl]butanamide.
What is the SMILES notation for N-[(2S)-1-[(1-methyl-2-oxo-5-thiophen-2-yl-3H-1,4-benzodiazepin-3-yl)amino]-1-oxopropan-2-yl]butanamide?
The canonical SMILES for N-[(2S)-1-[(1-methyl-2-oxo-5-thiophen-2-yl-3H-1,4-benzodiazepin-3-yl)amino]-1-oxopropan-2-yl]butanamide is CCCC(=O)N[C@@H](C)C(=O)NC1N=C(c2cccs2)c2ccccc2N(C)C1=O.
What is the InChIKey of N-[(2S)-1-[(1-methyl-2-oxo-5-thiophen-2-yl-3H-1,4-benzodiazepin-3-yl)amino]-1-oxopropan-2-yl]butanamide?
The InChIKey is NVCIKHGIJTUNGZ-YTJLLHSVSA-N. The full InChI is InChI=1S/C21H24N4O3S/c1-4-8-17(26)22-13(2)20(27)24-19-21(28)25(3)15-10-6-5-9-14(15)18(23-19)16-11-7-12-29-16/h5-7,9-13,19H,4,8H2,1-3H3,(H,22,26)(H,24,27)/t13-,19?/m0/s1.
What are the key properties of N-[(2S)-1-[(1-methyl-2-oxo-5-thiophen-2-yl-3H-1,4-benzodiazepin-3-yl)amino]-1-oxopropan-2-yl]butanamide?
N-[(2S)-1-[(1-methyl-2-oxo-5-thiophen-2-yl-3H-1,4-benzodiazepin-3-yl)amino]-1-oxopropan-2-yl]butanamide has a molecular weight of 412.52 g/mol, XLogP of 2.31, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[(1-methyl-2-oxo-5-thiophen-2-yl-3H-1,4-benzodiazepin-3-yl)amino]-1-oxopropan-2-yl]butanamide is sourced from PubChem (CID 10364360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).