2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]acetamide

C20H20N4O5S — CID 98207362

IUPAC2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]acetamide
SMILESO=C(C[C@@H]1NC(=O)c2ccccc2NC1=O)Nc1ccc(N2CCCS2(=O)=O)cc1
InChIInChI=1S/C20H20N4O5S/c25-18(12-17-20(27)22-16-5-2-1-4-15(16)19(26)23-17)21-13-6-8-14(9-7-13)24-10-3-11-30(24,28)29/h1-2,4-9,17H,3,10-12H2,(H,21,25)(H,22,27)(H,23,26)/t17-/m0/s1
InChIKeyWTDGQQPUGRYXCQ-KRWDZBQOSA-N
MW428.47 g/mol
LogP1.31
Rot. Bonds4

About 2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]acetamide

2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]acetamide (PubChem CID 98207362) has the molecular formula C20H20N4O5S and a molecular weight of 428.47 g/mol. Its IUPAC name is 2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]acetamide
PubChem CID98207362
Molecular FormulaC20H20N4O5S
Molecular Weight428.47 g/mol
Exact Mass428.12
IUPAC Name2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]acetamide
SMILESO=C(C[C@@H]1NC(=O)c2ccccc2NC1=O)Nc1ccc(N2CCCS2(=O)=O)cc1
InChIInChI=1S/C20H20N4O5S/c25-18(12-17-20(27)22-16-5-2-1-4-15(16)19(26)23-17)21-13-6-8-14(9-7-13)24-10-3-11-30(24,28)29/h1-2,4-9,17H,3,10-12H2,(H,21,25)(H,22,27)(H,23,26)/t17-/m0/s1
InChIKeyWTDGQQPUGRYXCQ-KRWDZBQOSA-N
XLogP1.31
TPSA124.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.47
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[4-(1,1-dioxothiazinan-2-yl)phenyl]propanamide
CID 125433013
2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[4-(1,1-dioxothiazinan-2-yl)-3-methoxyphenyl]acetamide
CID 126417769
2-[(4R)-1-benzyl-2,5-dioxoimidazolidin-4-yl]-N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]acetamide
CID 124852077
N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide
CID 75465812
3-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)-N-[4-(2-oxopyrrolidin-1-yl)phenyl]propanamide
CID 75531808
N-(3-bromophenyl)-2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide
CID 51837600
N-(3H-benzimidazol-5-yl)-2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide
CID 99870916
2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 97426251
N-cyclohexyl-2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide
CID 51829766
2-cyclopent-2-en-1-yl-N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]acetamide
CID 42932786
2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(3-methylsulfanylphenyl)acetamide
CID 90489229
2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(2-methylphenyl)acetamide
CID 75465802

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]acetamide?
The IUPAC name of 2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]acetamide (CID 98207362) is 2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]acetamide.
What is the SMILES notation for 2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]acetamide?
The canonical SMILES for 2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]acetamide is O=C(C[C@@H]1NC(=O)c2ccccc2NC1=O)Nc1ccc(N2CCCS2(=O)=O)cc1.
What is the InChIKey of 2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]acetamide?
The InChIKey is WTDGQQPUGRYXCQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H20N4O5S/c25-18(12-17-20(27)22-16-5-2-1-4-15(16)19(26)23-17)21-13-6-8-14(9-7-13)24-10-3-11-30(24,28)29/h1-2,4-9,17H,3,10-12H2,(H,21,25)(H,22,27)(H,23,26)/t17-/m0/s1.
What are the key properties of 2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]acetamide?
2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]acetamide has a molecular weight of 428.47 g/mol, XLogP of 1.31, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]acetamide is sourced from PubChem (CID 98207362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).