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

C25H23FN4O3S — CID 22984138

IUPAC(2S)-2-[[2-(3-fluorophenyl)acetyl]amino]-N-(1-methyl-2-oxo-5-thiophen-2-yl-3H-1,4-benzodiazepin-3-yl)propanamide
SMILESC[C@H](NC(=O)Cc1cccc(F)c1)C(=O)NC1N=C(c2cccs2)c2ccccc2N(C)C1=O
InChIInChI=1S/C25H23FN4O3S/c1-15(27-21(31)14-16-7-5-8-17(26)13-16)24(32)29-23-25(33)30(2)19-10-4-3-9-18(19)22(28-23)20-11-6-12-34-20/h3-13,15,23H,14H2,1-2H3,(H,27,31)(H,29,32)/t15-,23?/m0/s1
InChIKeyGMAOCZSUAZQOEU-NGMICRHFSA-N
MW478.55 g/mol
LogP2.89
Rot. Bonds6

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

(2S)-2-[[2-(3-fluorophenyl)acetyl]amino]-N-(1-methyl-2-oxo-5-thiophen-2-yl-3H-1,4-benzodiazepin-3-yl)propanamide (PubChem CID 22984138) has the molecular formula C25H23FN4O3S and a molecular weight of 478.55 g/mol. Its IUPAC name is (2S)-2-[[2-(3-fluorophenyl)acetyl]amino]-N-(1-methyl-2-oxo-5-thiophen-2-yl-3H-1,4-benzodiazepin-3-yl)propanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(3-fluorophenyl)acetyl]amino]-N-(1-methyl-2-oxo-5-thiophen-2-yl-3H-1,4-benzodiazepin-3-yl)propanamide
PubChem CID22984138
Molecular FormulaC25H23FN4O3S
Molecular Weight478.55 g/mol
Exact Mass478.15
IUPAC Name(2S)-2-[[2-(3-fluorophenyl)acetyl]amino]-N-(1-methyl-2-oxo-5-thiophen-2-yl-3H-1,4-benzodiazepin-3-yl)propanamide
SMILESC[C@H](NC(=O)Cc1cccc(F)c1)C(=O)NC1N=C(c2cccs2)c2ccccc2N(C)C1=O
InChIInChI=1S/C25H23FN4O3S/c1-15(27-21(31)14-16-7-5-8-17(26)13-16)24(32)29-23-25(33)30(2)19-10-4-3-9-18(19)22(28-23)20-11-6-12-34-20/h3-13,15,23H,14H2,1-2H3,(H,27,31)(H,29,32)/t15-,23?/m0/s1
InChIKeyGMAOCZSUAZQOEU-NGMICRHFSA-N
XLogP2.89
TPSA90.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[[2-(3-fluorophenyl)acetyl]amino]-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide
CID 22984504
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
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-(3-bromophenyl)acetyl]amino]-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide
CID 70144574
(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
(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
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
(2S)-N-[(3S)-1-methyl-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-2-[[2-(3-nitrophenyl)acetyl]amino]propanamide
CID 70143399
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
(2R)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl)propanamide
CID 101248495
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
(2S)-2-[[2-(3,5-dimethylphenoxy)acetyl]amino]-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide
CID 10481040

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(3-fluorophenyl)acetyl]amino]-N-(1-methyl-2-oxo-5-thiophen-2-yl-3H-1,4-benzodiazepin-3-yl)propanamide?
The IUPAC name of (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) is (2S)-2-[[2-(3-fluorophenyl)acetyl]amino]-N-(1-methyl-2-oxo-5-thiophen-2-yl-3H-1,4-benzodiazepin-3-yl)propanamide.
What is the SMILES notation for (2S)-2-[[2-(3-fluorophenyl)acetyl]amino]-N-(1-methyl-2-oxo-5-thiophen-2-yl-3H-1,4-benzodiazepin-3-yl)propanamide?
The canonical SMILES for (2S)-2-[[2-(3-fluorophenyl)acetyl]amino]-N-(1-methyl-2-oxo-5-thiophen-2-yl-3H-1,4-benzodiazepin-3-yl)propanamide is C[C@H](NC(=O)Cc1cccc(F)c1)C(=O)NC1N=C(c2cccs2)c2ccccc2N(C)C1=O.
What is the InChIKey of (2S)-2-[[2-(3-fluorophenyl)acetyl]amino]-N-(1-methyl-2-oxo-5-thiophen-2-yl-3H-1,4-benzodiazepin-3-yl)propanamide?
The InChIKey is GMAOCZSUAZQOEU-NGMICRHFSA-N. The full InChI is InChI=1S/C25H23FN4O3S/c1-15(27-21(31)14-16-7-5-8-17(26)13-16)24(32)29-23-25(33)30(2)19-10-4-3-9-18(19)22(28-23)20-11-6-12-34-20/h3-13,15,23H,14H2,1-2H3,(H,27,31)(H,29,32)/t15-,23?/m0/s1.
What are the key properties of (2S)-2-[[2-(3-fluorophenyl)acetyl]amino]-N-(1-methyl-2-oxo-5-thiophen-2-yl-3H-1,4-benzodiazepin-3-yl)propanamide?
(2S)-2-[[2-(3-fluorophenyl)acetyl]amino]-N-(1-methyl-2-oxo-5-thiophen-2-yl-3H-1,4-benzodiazepin-3-yl)propanamide has a molecular weight of 478.55 g/mol, XLogP of 2.89, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(3-fluorophenyl)acetyl]amino]-N-(1-methyl-2-oxo-5-thiophen-2-yl-3H-1,4-benzodiazepin-3-yl)propanamide is sourced from PubChem (CID 22984138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).