2-[(3S)-1-benzyl-3-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]acetamide

C24H31N3O3S — CID 124865663

IUPAC2-[(3S)-1-benzyl-3-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]acetamide
SMILESC[C@@H]1CN(CC(=O)NC[C@H]2CCS(=O)(=O)C2)c2ccccc2N(Cc2ccccc2)C1
InChIInChI=1S/C24H31N3O3S/c1-19-14-26(16-20-7-3-2-4-8-20)22-9-5-6-10-23(22)27(15-19)17-24(28)25-13-21-11-12-31(29,30)18-21/h2-10,19,21H,11-18H2,1H3,(H,25,28)/t19-,21+/m0/s1
InChIKeyAMIVIOXLGKSOEE-PZJWPPBQSA-N
MW441.60 g/mol
LogP2.70
Rot. Bonds6

About 2-[(3S)-1-benzyl-3-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]acetamide

2-[(3S)-1-benzyl-3-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]acetamide (PubChem CID 124865663) has the molecular formula C24H31N3O3S and a molecular weight of 441.60 g/mol. Its IUPAC name is 2-[(3S)-1-benzyl-3-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]acetamide.

Molecular Properties

Compound Name2-[(3S)-1-benzyl-3-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]acetamide
PubChem CID124865663
Molecular FormulaC24H31N3O3S
Molecular Weight441.60 g/mol
Exact Mass441.21
IUPAC Name2-[(3S)-1-benzyl-3-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]acetamide
SMILESC[C@@H]1CN(CC(=O)NC[C@H]2CCS(=O)(=O)C2)c2ccccc2N(Cc2ccccc2)C1
InChIInChI=1S/C24H31N3O3S/c1-19-14-26(16-20-7-3-2-4-8-20)22-9-5-6-10-23(22)27(15-19)17-24(28)25-13-21-11-12-31(29,30)18-21/h2-10,19,21H,11-18H2,1H3,(H,25,28)/t19-,21+/m0/s1
InChIKeyAMIVIOXLGKSOEE-PZJWPPBQSA-N
XLogP2.70
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.60
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(3S)-1-benzyl-3-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]acetamide with MolForge

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Related Compounds

N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-2-(N-methylanilino)acetamide
CID 94216251
N-[(1,1-dioxothiolan-3-yl)methyl]-2-phenylsulfanylacetamide
CID 47156935
1-[2-[(1,1-dioxothiolan-3-yl)methylamino]-2-oxoethyl]pyrrole-2-carboxylic acid
CID 79325127
1-benzyl-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]pyrazole-4-carboxamide
CID 94006503
N-[(1,1-dioxothiolan-3-yl)methyl]-2-(2-methylphenyl)acetamide
CID 47156970
(E)-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-methyl-5-phenylpent-2-enamide
CID 95287712
2-(benzotriazol-1-yl)-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]acetamide
CID 94006761
2-[(6aR)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]acetamide
CID 125432791
2-[4-(aminomethyl)phenyl]-N-[(1,1-dioxothiolan-3-yl)methyl]acetamide
CID 63590687
1-[(1,1-dioxothiolan-3-yl)methyl]-3-(2-hydroxy-2-phenylethyl)urea
CID 53498206
1-(1-benzyl-2-methylpiperidin-4-yl)-3-[(1,1-dioxothiolan-3-yl)methyl]-2-methylguanidine;hydroiodide
CID 109457277
N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-2-(2-ethoxyphenoxy)acetamide
CID 94006317

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-benzyl-3-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]acetamide?
The IUPAC name of 2-[(3S)-1-benzyl-3-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]acetamide (CID 124865663) is 2-[(3S)-1-benzyl-3-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]acetamide.
What is the SMILES notation for 2-[(3S)-1-benzyl-3-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]acetamide?
The canonical SMILES for 2-[(3S)-1-benzyl-3-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]acetamide is C[C@@H]1CN(CC(=O)NC[C@H]2CCS(=O)(=O)C2)c2ccccc2N(Cc2ccccc2)C1.
What is the InChIKey of 2-[(3S)-1-benzyl-3-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]acetamide?
The InChIKey is AMIVIOXLGKSOEE-PZJWPPBQSA-N. The full InChI is InChI=1S/C24H31N3O3S/c1-19-14-26(16-20-7-3-2-4-8-20)22-9-5-6-10-23(22)27(15-19)17-24(28)25-13-21-11-12-31(29,30)18-21/h2-10,19,21H,11-18H2,1H3,(H,25,28)/t19-,21+/m0/s1.
What are the key properties of 2-[(3S)-1-benzyl-3-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]acetamide?
2-[(3S)-1-benzyl-3-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]acetamide has a molecular weight of 441.60 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-benzyl-3-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]acetamide is sourced from PubChem (CID 124865663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).