(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

C27H25N5O3S — CID 41170697

IUPAC(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
SMILESCOc1ccccc1-c1nnc(SCC(=O)N2c3ccccc3NC(=O)C[C@H]2C)n1-c1ccccc1
InChIInChI=1S/C27H25N5O3S/c1-18-16-24(33)28-21-13-7-8-14-22(21)31(18)25(34)17-36-27-30-29-26(20-12-6-9-15-23(20)35-2)32(27)19-10-4-3-5-11-19/h3-15,18H,16-17H2,1-2H3,(H,28,33)/t18-/m1/s1
InChIKeyWAAMRTFWCRCSFH-GOSISDBHSA-N
MW499.60 g/mol
LogP4.80
Rot. Bonds6

About (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

(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 (PubChem CID 41170697) has the molecular formula C27H25N5O3S and a molecular weight of 499.60 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID41170697
Molecular FormulaC27H25N5O3S
Molecular Weight499.60 g/mol
Exact Mass499.17
IUPAC Name(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
SMILESCOc1ccccc1-c1nnc(SCC(=O)N2c3ccccc3NC(=O)C[C@H]2C)n1-c1ccccc1
InChIInChI=1S/C27H25N5O3S/c1-18-16-24(33)28-21-13-7-8-14-22(21)31(18)25(34)17-36-27-30-29-26(20-12-6-9-15-23(20)35-2)32(27)19-10-4-3-5-11-19/h3-15,18H,16-17H2,1-2H3,(H,28,33)/t18-/m1/s1
InChIKeyWAAMRTFWCRCSFH-GOSISDBHSA-N
XLogP4.80
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.60
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

(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
5-[2-[[5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 55356490
(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-[[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
1-[2-[[5-(2-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrrolidin-2-one
CID 2520147
(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
5-[2-(4-fluorophenyl)sulfanylacetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 46805072
6-chloro-5-[2-[[5-(2-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dihydroindol-2-one
CID 134065248
(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
(4R)-4-methyl-5-[2-(1-methylimidazol-2-yl)sulfanylacetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 40505813
5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 55382185
cyclohexyl 2-[[5-(2-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 1079512

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccccc1-c1nnc(SCC(=O)N2c3ccccc3NC(=O)C[C@H]2C)n1-c1ccccc1.
What is the InChIKey of (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?
The InChIKey is WAAMRTFWCRCSFH-GOSISDBHSA-N. The full InChI is InChI=1S/C27H25N5O3S/c1-18-16-24(33)28-21-13-7-8-14-22(21)31(18)25(34)17-36-27-30-29-26(20-12-6-9-15-23(20)35-2)32(27)19-10-4-3-5-11-19/h3-15,18H,16-17H2,1-2H3,(H,28,33)/t18-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 499.60 g/mol, XLogP of 4.80, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 41170697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).