2-[[4-cyclohexyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide

C31H35N5O3S2 — CID 4988886

IUPAC2-[[4-cyclohexyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
SMILESO=C(CSc1nnc(Cc2cccc3ccccc23)n1C1CCCCC1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C31H35N5O3S2/c37-30(32-25-15-17-27(18-16-25)41(38,39)35-19-6-7-20-35)22-40-31-34-33-29(36(31)26-12-2-1-3-13-26)21-24-11-8-10-23-9-4-5-14-28(23)24/h4-5,8-11,14-18,26H,1-3,6-7,12-13,19-22H2,(H,32,37)
InChIKeyYNKGMFGUYTXMEV-UHFFFAOYSA-N
MW589.79 g/mol
LogP6.04
Rot. Bonds9

About 2-[[4-cyclohexyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide

2-[[4-cyclohexyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide (PubChem CID 4988886) has the molecular formula C31H35N5O3S2 and a molecular weight of 589.79 g/mol. Its IUPAC name is 2-[[4-cyclohexyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide.

Molecular Properties

Compound Name2-[[4-cyclohexyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
PubChem CID4988886
Molecular FormulaC31H35N5O3S2
Molecular Weight589.79 g/mol
Exact Mass589.22
IUPAC Name2-[[4-cyclohexyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
SMILESO=C(CSc1nnc(Cc2cccc3ccccc23)n1C1CCCCC1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C31H35N5O3S2/c37-30(32-25-15-17-27(18-16-25)41(38,39)35-19-6-7-20-35)22-40-31-34-33-29(36(31)26-12-2-1-3-13-26)21-24-11-8-10-23-9-4-5-14-28(23)24/h4-5,8-11,14-18,26H,1-3,6-7,12-13,19-22H2,(H,32,37)
InChIKeyYNKGMFGUYTXMEV-UHFFFAOYSA-N
XLogP6.04
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.79
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[4-cyclohexyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone
CID 2433607
2-[[4-cyclohexyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodo-2-methylphenyl)acetamide
CID 3650689
N-(tert-butylcarbamoyl)-2-[[4-cyclohexyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4264745
2-[(4-cyclopropyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 16585726
N-(4-piperidin-1-ylsulfonylphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide
CID 4826675
2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 2562940
2-[[4-cyclohexyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylpropanamide
CID 3410533
2-(1-phenylbenzimidazol-2-yl)sulfanyl-N-(4-piperidin-1-ylsulfonylphenyl)acetamide
CID 23739711
2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 4881141
2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylsulfonylphenyl)acetamide
CID 24566709
2-(1-methyltetrazol-5-yl)sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 1140739
3-[2-(2-chlorophenoxy)ethylsulfanyl]-4-cyclohexyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazole
CID 3973708

Frequently Asked Questions

What is the IUPAC name of 2-[[4-cyclohexyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide?
The IUPAC name of 2-[[4-cyclohexyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide (CID 4988886) is 2-[[4-cyclohexyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide.
What is the SMILES notation for 2-[[4-cyclohexyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide?
The canonical SMILES for 2-[[4-cyclohexyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide is O=C(CSc1nnc(Cc2cccc3ccccc23)n1C1CCCCC1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1.
What is the InChIKey of 2-[[4-cyclohexyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide?
The InChIKey is YNKGMFGUYTXMEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N5O3S2/c37-30(32-25-15-17-27(18-16-25)41(38,39)35-19-6-7-20-35)22-40-31-34-33-29(36(31)26-12-2-1-3-13-26)21-24-11-8-10-23-9-4-5-14-28(23)24/h4-5,8-11,14-18,26H,1-3,6-7,12-13,19-22H2,(H,32,37).
What are the key properties of 2-[[4-cyclohexyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide?
2-[[4-cyclohexyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide has a molecular weight of 589.79 g/mol, XLogP of 6.04, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-cyclohexyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide is sourced from PubChem (CID 4988886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).