(2S)-2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one

C26H25N5OS — CID 41208058

IUPAC(2S)-2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one
SMILESC[C@H](Sc1nnc(-c2ccncc2)n1Cc1ccccc1)C(=O)N1c2ccccc2C[C@@H]1C
InChIInChI=1S/C26H25N5OS/c1-18-16-22-10-6-7-11-23(22)31(18)25(32)19(2)33-26-29-28-24(21-12-14-27-15-13-21)30(26)17-20-8-4-3-5-9-20/h3-15,18-19H,16-17H2,1-2H3/t18-,19-/m0/s1
InChIKeyTVMHOCCCFPIUMS-OALUTQOASA-N
MW455.59 g/mol
LogP4.85
Rot. Bonds6

About (2S)-2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one

(2S)-2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one (PubChem CID 41208058) has the molecular formula C26H25N5OS and a molecular weight of 455.59 g/mol. Its IUPAC name is (2S)-2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one
PubChem CID41208058
Molecular FormulaC26H25N5OS
Molecular Weight455.59 g/mol
Exact Mass455.18
IUPAC Name(2S)-2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one
SMILESC[C@H](Sc1nnc(-c2ccncc2)n1Cc1ccccc1)C(=O)N1c2ccccc2C[C@@H]1C
InChIInChI=1S/C26H25N5OS/c1-18-16-22-10-6-7-11-23(22)31(18)25(32)19(2)33-26-29-28-24(21-12-14-27-15-13-21)30(26)17-20-8-4-3-5-9-20/h3-15,18-19H,16-17H2,1-2H3/t18-,19-/m0/s1
InChIKeyTVMHOCCCFPIUMS-OALUTQOASA-N
XLogP4.85
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.59
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one with MolForge

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Related Compounds

(2R)-2-[[4-benzyl-5-[(1R)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one
CID 124735740
(2S)-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one
CID 7813358
(2S)-2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 41118113
(2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-pyridin-4-ylsulfanylpropan-1-one
CID 97024890
methyl (2R)-2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanoate
CID 7988740
ethyl (2S)-2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanoate
CID 52513239
(2S)-2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-cyclopentylpropanamide
CID 7988699
(2S)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one
CID 7812757
(2S)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one
CID 7812758
(2S)-2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
CID 41291761
(2S)-2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
CID 41291756
(2S)-2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one
CID 7272661

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one?
The IUPAC name of (2S)-2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one (CID 41208058) is (2S)-2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one.
What is the SMILES notation for (2S)-2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one?
The canonical SMILES for (2S)-2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one is C[C@H](Sc1nnc(-c2ccncc2)n1Cc1ccccc1)C(=O)N1c2ccccc2C[C@@H]1C.
What is the InChIKey of (2S)-2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one?
The InChIKey is TVMHOCCCFPIUMS-OALUTQOASA-N. The full InChI is InChI=1S/C26H25N5OS/c1-18-16-22-10-6-7-11-23(22)31(18)25(32)19(2)33-26-29-28-24(21-12-14-27-15-13-21)30(26)17-20-8-4-3-5-9-20/h3-15,18-19H,16-17H2,1-2H3/t18-,19-/m0/s1.
What are the key properties of (2S)-2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one?
(2S)-2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one has a molecular weight of 455.59 g/mol, XLogP of 4.85, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one is sourced from PubChem (CID 41208058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).