(3S)-5-[2-[[5-(4-methoxyphenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-methyl-1,3-dihydroindol-2-one

C25H26N4O4S — CID 25362255

IUPAC(3S)-5-[2-[[5-(4-methoxyphenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-methyl-1,3-dihydroindol-2-one
SMILESCOc1ccc(-c2nnc(SCC(=O)c3ccc4c(c3)[C@H](C)C(=O)N4)n2C[C@H]2CCCO2)cc1
InChIInChI=1S/C25H26N4O4S/c1-15-20-12-17(7-10-21(20)26-24(15)31)22(30)14-34-25-28-27-23(16-5-8-18(32-2)9-6-16)29(25)13-19-4-3-11-33-19/h5-10,12,15,19H,3-4,11,13-14H2,1-2H3,(H,26,31)/t15-,19+/m0/s1
InChIKeyJKFNJZBCROPOHH-HNAYVOBHSA-N
MW478.57 g/mol
LogP4.16
Rot. Bonds8

About (3S)-5-[2-[[5-(4-methoxyphenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-methyl-1,3-dihydroindol-2-one

(3S)-5-[2-[[5-(4-methoxyphenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-methyl-1,3-dihydroindol-2-one (PubChem CID 25362255) has the molecular formula C25H26N4O4S and a molecular weight of 478.57 g/mol. Its IUPAC name is (3S)-5-[2-[[5-(4-methoxyphenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-methyl-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name(3S)-5-[2-[[5-(4-methoxyphenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-methyl-1,3-dihydroindol-2-one
PubChem CID25362255
Molecular FormulaC25H26N4O4S
Molecular Weight478.57 g/mol
Exact Mass478.17
IUPAC Name(3S)-5-[2-[[5-(4-methoxyphenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-methyl-1,3-dihydroindol-2-one
SMILESCOc1ccc(-c2nnc(SCC(=O)c3ccc4c(c3)[C@H](C)C(=O)N4)n2C[C@H]2CCCO2)cc1
InChIInChI=1S/C25H26N4O4S/c1-15-20-12-17(7-10-21(20)26-24(15)31)22(30)14-34-25-28-27-23(16-5-8-18(32-2)9-6-16)29(25)13-19-4-3-11-33-19/h5-10,12,15,19H,3-4,11,13-14H2,1-2H3,(H,26,31)/t15-,19+/m0/s1
InChIKeyJKFNJZBCROPOHH-HNAYVOBHSA-N
XLogP4.16
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.57
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3S)-5-[2-[[5-(4-methoxyphenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-methyl-1,3-dihydroindol-2-one with MolForge

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Related Compounds

6-[2-[[5-(4-methoxyphenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3,4-dihydro-1H-quinolin-2-one
CID 25382223
2-[[5-(4-methoxyphenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 7862241
2-[[5-(4-methoxyphenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide
CID 7459371
N-cyclopropyl-2-[[5-(4-methoxyphenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7459395
1-[2-[[5-(4-methoxyphenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]imidazolidin-2-one
CID 8010755
1-(1H-indol-3-yl)-2-[[5-(4-methoxyphenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 41215141
2-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3-methyl-1-benzothiophen-2-yl)ethanone
CID 24521119
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[5-(4-methoxyphenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 41217939
2-[[5-(furan-2-yl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
CID 1457232
2-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide
CID 16610343
6-amino-5-[2-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione
CID 16537735
methyl 5-[2-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 42976035

Frequently Asked Questions

What is the IUPAC name of (3S)-5-[2-[[5-(4-methoxyphenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-methyl-1,3-dihydroindol-2-one?
The IUPAC name of (3S)-5-[2-[[5-(4-methoxyphenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-methyl-1,3-dihydroindol-2-one (CID 25362255) is (3S)-5-[2-[[5-(4-methoxyphenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-methyl-1,3-dihydroindol-2-one.
What is the SMILES notation for (3S)-5-[2-[[5-(4-methoxyphenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-methyl-1,3-dihydroindol-2-one?
The canonical SMILES for (3S)-5-[2-[[5-(4-methoxyphenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-methyl-1,3-dihydroindol-2-one is COc1ccc(-c2nnc(SCC(=O)c3ccc4c(c3)[C@H](C)C(=O)N4)n2C[C@H]2CCCO2)cc1.
What is the InChIKey of (3S)-5-[2-[[5-(4-methoxyphenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-methyl-1,3-dihydroindol-2-one?
The InChIKey is JKFNJZBCROPOHH-HNAYVOBHSA-N. The full InChI is InChI=1S/C25H26N4O4S/c1-15-20-12-17(7-10-21(20)26-24(15)31)22(30)14-34-25-28-27-23(16-5-8-18(32-2)9-6-16)29(25)13-19-4-3-11-33-19/h5-10,12,15,19H,3-4,11,13-14H2,1-2H3,(H,26,31)/t15-,19+/m0/s1.
What are the key properties of (3S)-5-[2-[[5-(4-methoxyphenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-methyl-1,3-dihydroindol-2-one?
(3S)-5-[2-[[5-(4-methoxyphenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-methyl-1,3-dihydroindol-2-one has a molecular weight of 478.57 g/mol, XLogP of 4.16, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-[2-[[5-(4-methoxyphenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-methyl-1,3-dihydroindol-2-one is sourced from PubChem (CID 25362255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).