N-cyclopropyl-4-[3-(1,3-dihydroisoindol-2-yl)-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-4-yl]butanamide

C25H29N5OS — CID 166329068

IUPACN-cyclopropyl-4-[3-(1,3-dihydroisoindol-2-yl)-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-4-yl]butanamide
SMILESCc1ccc(SCc2nnc(N3Cc4ccccc4C3)n2CCCC(=O)NC2CC2)cc1
InChIInChI=1S/C25H29N5OS/c1-18-8-12-22(13-9-18)32-17-23-27-28-25(29-15-19-5-2-3-6-20(19)16-29)30(23)14-4-7-24(31)26-21-10-11-21/h2-3,5-6,8-9,12-13,21H,4,7,10-11,14-17H2,1H3,(H,26,31)
InChIKeyUEGWKDGQAKGDLI-UHFFFAOYSA-N
MW447.61 g/mol
LogP4.46
Rot. Bonds9

About N-cyclopropyl-4-[3-(1,3-dihydroisoindol-2-yl)-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-4-yl]butanamide

N-cyclopropyl-4-[3-(1,3-dihydroisoindol-2-yl)-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-4-yl]butanamide (PubChem CID 166329068) has the molecular formula C25H29N5OS and a molecular weight of 447.61 g/mol. Its IUPAC name is N-cyclopropyl-4-[3-(1,3-dihydroisoindol-2-yl)-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-4-yl]butanamide.

Molecular Properties

Compound NameN-cyclopropyl-4-[3-(1,3-dihydroisoindol-2-yl)-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-4-yl]butanamide
PubChem CID166329068
Molecular FormulaC25H29N5OS
Molecular Weight447.61 g/mol
Exact Mass447.21
IUPAC NameN-cyclopropyl-4-[3-(1,3-dihydroisoindol-2-yl)-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-4-yl]butanamide
SMILESCc1ccc(SCc2nnc(N3Cc4ccccc4C3)n2CCCC(=O)NC2CC2)cc1
InChIInChI=1S/C25H29N5OS/c1-18-8-12-22(13-9-18)32-17-23-27-28-25(29-15-19-5-2-3-6-20(19)16-29)30(23)14-4-7-24(31)26-21-10-11-21/h2-3,5-6,8-9,12-13,21H,4,7,10-11,14-17H2,1H3,(H,26,31)
InChIKeyUEGWKDGQAKGDLI-UHFFFAOYSA-N
XLogP4.46
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.61
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(2-cyclopropyl-5-propan-2-yl-1,2,4-triazol-3-yl)-N-[(4-ethylsulfonylphenyl)methyl]-4-phenylpyrrolidine-1-carboxamide
CID 135136407
3-(5-cyclopropyl-2-propan-2-yl-1,2,4-triazol-3-yl)-N-[(4-ethylsulfonylphenyl)methyl]-4-phenylpyrrolidine-1-carboxamide
CID 135136410
3-(2-tert-butyl-5-cyclopropyl-1,2,4-triazol-3-yl)-N-[(4-ethylsulfanylphenyl)methyl]-4-phenylpyrrolidine-1-carboxamide
CID 156101075
3-(5-cyclopropyl-2-propan-2-yl-1,2,4-triazol-3-yl)-N-[(4-ethylsulfanylphenyl)methyl]-4-phenylpyrrolidine-1-carboxamide
CID 156101077
3-(2-cyclopropyl-5-propan-2-yl-1,2,4-triazol-3-yl)-N-[(4-ethylsulfanylphenyl)methyl]-4-phenylpyrrolidine-1-carboxamide
CID 156101098
3-(2-tert-butyl-5-propan-2-yl-1,2,4-triazol-3-yl)-N-[(4-ethylsulfanylphenyl)methyl]-4-phenylpyrrolidine-1-carboxamide
CID 156101117
N-benzyl-2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 4814088
2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide
CID 4852344
2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 7360172
2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 7360173
2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
CID 7630070
2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylsulfanylethyl)acetamide
CID 8185663

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[3-(1,3-dihydroisoindol-2-yl)-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-4-yl]butanamide?
The IUPAC name of N-cyclopropyl-4-[3-(1,3-dihydroisoindol-2-yl)-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-4-yl]butanamide (CID 166329068) is N-cyclopropyl-4-[3-(1,3-dihydroisoindol-2-yl)-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-4-yl]butanamide.
What is the SMILES notation for N-cyclopropyl-4-[3-(1,3-dihydroisoindol-2-yl)-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-4-yl]butanamide?
The canonical SMILES for N-cyclopropyl-4-[3-(1,3-dihydroisoindol-2-yl)-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-4-yl]butanamide is Cc1ccc(SCc2nnc(N3Cc4ccccc4C3)n2CCCC(=O)NC2CC2)cc1.
What is the InChIKey of N-cyclopropyl-4-[3-(1,3-dihydroisoindol-2-yl)-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-4-yl]butanamide?
The InChIKey is UEGWKDGQAKGDLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5OS/c1-18-8-12-22(13-9-18)32-17-23-27-28-25(29-15-19-5-2-3-6-20(19)16-29)30(23)14-4-7-24(31)26-21-10-11-21/h2-3,5-6,8-9,12-13,21H,4,7,10-11,14-17H2,1H3,(H,26,31).
What are the key properties of N-cyclopropyl-4-[3-(1,3-dihydroisoindol-2-yl)-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-4-yl]butanamide?
N-cyclopropyl-4-[3-(1,3-dihydroisoindol-2-yl)-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-4-yl]butanamide has a molecular weight of 447.61 g/mol, XLogP of 4.46, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-[3-(1,3-dihydroisoindol-2-yl)-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-4-yl]butanamide is sourced from PubChem (CID 166329068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).