(4S)-5-[2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one

C24H25ClN6O2S — CID 41083576

IUPAC(4S)-5-[2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
SMILESC[C@H]1CC(=O)Nc2ccccc2N1C(=O)CSc1nnc(N2CCCC2)n1-c1ccccc1Cl
InChIInChI=1S/C24H25ClN6O2S/c1-16-14-21(32)26-18-9-3-5-11-20(18)30(16)22(33)15-34-24-28-27-23(29-12-6-7-13-29)31(24)19-10-4-2-8-17(19)25/h2-5,8-11,16H,6-7,12-15H2,1H3,(H,26,32)/t16-/m0/s1
InChIKeyZRZYOZNFBXSMIX-INIZCTEOSA-N
MW497.02 g/mol
LogP4.38
Rot. Bonds5

About (4S)-5-[2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one

(4S)-5-[2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one (PubChem CID 41083576) has the molecular formula C24H25ClN6O2S and a molecular weight of 497.02 g/mol. Its IUPAC name is (4S)-5-[2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name(4S)-5-[2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
PubChem CID41083576
Molecular FormulaC24H25ClN6O2S
Molecular Weight497.02 g/mol
Exact Mass496.14
IUPAC Name(4S)-5-[2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
SMILESC[C@H]1CC(=O)Nc2ccccc2N1C(=O)CSc1nnc(N2CCCC2)n1-c1ccccc1Cl
InChIInChI=1S/C24H25ClN6O2S/c1-16-14-21(32)26-18-9-3-5-11-20(18)30(16)22(33)15-34-24-28-27-23(29-12-6-7-13-29)31(24)19-10-4-2-8-17(19)25/h2-5,8-11,16H,6-7,12-15H2,1H3,(H,26,32)/t16-/m0/s1
InChIKeyZRZYOZNFBXSMIX-INIZCTEOSA-N
XLogP4.38
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.02
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (4S)-5-[2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one with MolForge

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Launch Full Analysis

Related Compounds

(4R)-5-[2-[[4-benzyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 40986988
(4S)-5-[2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 7560949
(4S)-5-[2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 41113106
(4R)-5-[2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 7533440
(4S)-5-[2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 8724313
2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]ethanone
CID 55846199
(4R)-4-methyl-5-[2-(1-methylimidazol-2-yl)sulfanylacetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 40505813
(4S)-5-[2-[[5-(2-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 41170698
(4R)-5-[2-[[5-(2-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 41170697
(4R)-5-[2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 40864584
5-[2-(4-fluorophenyl)sulfanylacetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 46805072
(4R)-5-[2-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 9268504

Frequently Asked Questions

What is the IUPAC name of (4S)-5-[2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The IUPAC name of (4S)-5-[2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one (CID 41083576) is (4S)-5-[2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one.
What is the SMILES notation for (4S)-5-[2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The canonical SMILES for (4S)-5-[2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one is C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CSc1nnc(N2CCCC2)n1-c1ccccc1Cl.
What is the InChIKey of (4S)-5-[2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The InChIKey is ZRZYOZNFBXSMIX-INIZCTEOSA-N. The full InChI is InChI=1S/C24H25ClN6O2S/c1-16-14-21(32)26-18-9-3-5-11-20(18)30(16)22(33)15-34-24-28-27-23(29-12-6-7-13-29)31(24)19-10-4-2-8-17(19)25/h2-5,8-11,16H,6-7,12-15H2,1H3,(H,26,32)/t16-/m0/s1.
What are the key properties of (4S)-5-[2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
(4S)-5-[2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one has a molecular weight of 497.02 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-[2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one is sourced from PubChem (CID 41083576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).