(3R,5S)-1-benzyl-3,5-dimethyl-8-methylsulfonyl-N-pyridin-3-yl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide

C25H28N4O3S — CID 134157075

IUPAC(3R,5S)-1-benzyl-3,5-dimethyl-8-methylsulfonyl-N-pyridin-3-yl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide
SMILESC[C@@H]1CN(Cc2ccccc2)c2cc(S(C)(=O)=O)ccc2[C@H](C)N1C(=O)Nc1cccnc1
InChIInChI=1S/C25H28N4O3S/c1-18-16-28(17-20-8-5-4-6-9-20)24-14-22(33(3,31)32)11-12-23(24)19(2)29(18)25(30)27-21-10-7-13-26-15-21/h4-15,18-19H,16-17H2,1-3H3,(H,27,30)/t18-,19+/m1/s1
InChIKeyBORYATIHUWWRHT-MOPGFXCFSA-N
MW464.59 g/mol
LogP4.49
Rot. Bonds4

About (3R,5S)-1-benzyl-3,5-dimethyl-8-methylsulfonyl-N-pyridin-3-yl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide

(3R,5S)-1-benzyl-3,5-dimethyl-8-methylsulfonyl-N-pyridin-3-yl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide (PubChem CID 134157075) has the molecular formula C25H28N4O3S and a molecular weight of 464.59 g/mol. Its IUPAC name is (3R,5S)-1-benzyl-3,5-dimethyl-8-methylsulfonyl-N-pyridin-3-yl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide.

Molecular Properties

Compound Name(3R,5S)-1-benzyl-3,5-dimethyl-8-methylsulfonyl-N-pyridin-3-yl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide
PubChem CID134157075
Molecular FormulaC25H28N4O3S
Molecular Weight464.59 g/mol
Exact Mass464.19
IUPAC Name(3R,5S)-1-benzyl-3,5-dimethyl-8-methylsulfonyl-N-pyridin-3-yl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide
SMILESC[C@@H]1CN(Cc2ccccc2)c2cc(S(C)(=O)=O)ccc2[C@H](C)N1C(=O)Nc1cccnc1
InChIInChI=1S/C25H28N4O3S/c1-18-16-28(17-20-8-5-4-6-9-20)24-14-22(33(3,31)32)11-12-23(24)19(2)29(18)25(30)27-21-10-7-13-26-15-21/h4-15,18-19H,16-17H2,1-3H3,(H,27,30)/t18-,19+/m1/s1
InChIKeyBORYATIHUWWRHT-MOPGFXCFSA-N
XLogP4.49
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.59
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,5S)-1-benzyl-8-methoxy-3,5-dimethyl-N-pyridin-3-yl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide
CID 134147643
(3R,5S)-1-benzyl-6-fluoro-3,5-dimethyl-N-pyridin-3-yl-3,5-dihydro-2H-pyrido[3,4-e][1,4]diazepine-4-carboxamide
CID 134133339
(3R,5S)-N-benzyl-3,5-dimethyl-1-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide
CID 134147890
(3R,5S)-N,1-dibenzyl-3,5-dimethyl-3,5-dihydro-2H-pyrido[4,3-e][1,4]diazepine-4-carboxamide
CID 134143901
(3R,5S)-N,1-dibenzyl-8-chloro-3,5-dimethyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine-4-carboxamide
CID 134143554
(1R,5S)-7-benzyl-8-oxo-N-pyridin-3-yl-2,7-diazabicyclo[3.3.1]nonane-2-carboxamide
CID 146118167
(6R)-6-(4-methylsulfonylphenoxy)-N-pyridin-3-yl-1,4-oxazepane-4-carboxamide
CID 75367694
2,6-dimethyl-4-[(4-methylphenyl)methyl]-N-phenylpiperazine-1-carboxamide
CID 135269477
1-[4-[(3-methylsulfonylphenyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 66610832
(3R,4S)-1-benzyl-N-(3-methylsulfonylphenyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 124858805
1-[3-[(4-ethylsulfonylpiperazin-1-yl)methyl]phenyl]-3-pyridin-3-ylurea
CID 66548508
1-[3-(cyclohexylsulfonylmethyl)phenyl]-3-pyridin-3-ylurea
CID 146087942

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-1-benzyl-3,5-dimethyl-8-methylsulfonyl-N-pyridin-3-yl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide?
The IUPAC name of (3R,5S)-1-benzyl-3,5-dimethyl-8-methylsulfonyl-N-pyridin-3-yl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide (CID 134157075) is (3R,5S)-1-benzyl-3,5-dimethyl-8-methylsulfonyl-N-pyridin-3-yl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide.
What is the SMILES notation for (3R,5S)-1-benzyl-3,5-dimethyl-8-methylsulfonyl-N-pyridin-3-yl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide?
The canonical SMILES for (3R,5S)-1-benzyl-3,5-dimethyl-8-methylsulfonyl-N-pyridin-3-yl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide is C[C@@H]1CN(Cc2ccccc2)c2cc(S(C)(=O)=O)ccc2[C@H](C)N1C(=O)Nc1cccnc1.
What is the InChIKey of (3R,5S)-1-benzyl-3,5-dimethyl-8-methylsulfonyl-N-pyridin-3-yl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide?
The InChIKey is BORYATIHUWWRHT-MOPGFXCFSA-N. The full InChI is InChI=1S/C25H28N4O3S/c1-18-16-28(17-20-8-5-4-6-9-20)24-14-22(33(3,31)32)11-12-23(24)19(2)29(18)25(30)27-21-10-7-13-26-15-21/h4-15,18-19H,16-17H2,1-3H3,(H,27,30)/t18-,19+/m1/s1.
What are the key properties of (3R,5S)-1-benzyl-3,5-dimethyl-8-methylsulfonyl-N-pyridin-3-yl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide?
(3R,5S)-1-benzyl-3,5-dimethyl-8-methylsulfonyl-N-pyridin-3-yl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide has a molecular weight of 464.59 g/mol, XLogP of 4.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-1-benzyl-3,5-dimethyl-8-methylsulfonyl-N-pyridin-3-yl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide is sourced from PubChem (CID 134157075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).