N-(2-cyanoethyl)-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)propanamide

C22H28N6OS — CID 55562611

IUPACN-(2-cyanoethyl)-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)propanamide
SMILESCc1ccc(N(CCC#N)C(=O)C(C)Sc2nnc(N3CCCC3)n2C2CC2)cc1
InChIInChI=1S/C22H28N6OS/c1-16-6-8-18(9-7-16)27(15-5-12-23)20(29)17(2)30-22-25-24-21(26-13-3-4-14-26)28(22)19-10-11-19/h6-9,17,19H,3-5,10-11,13-15H2,1-2H3
InChIKeyWMJIGIOLTVVNJA-UHFFFAOYSA-N
MW424.57 g/mol
LogP3.95
Rot. Bonds8

About N-(2-cyanoethyl)-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)propanamide

N-(2-cyanoethyl)-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)propanamide (PubChem CID 55562611) has the molecular formula C22H28N6OS and a molecular weight of 424.57 g/mol. Its IUPAC name is N-(2-cyanoethyl)-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)propanamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)propanamide
PubChem CID55562611
Molecular FormulaC22H28N6OS
Molecular Weight424.57 g/mol
Exact Mass424.20
IUPAC NameN-(2-cyanoethyl)-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)propanamide
SMILESCc1ccc(N(CCC#N)C(=O)C(C)Sc2nnc(N3CCCC3)n2C2CC2)cc1
InChIInChI=1S/C22H28N6OS/c1-16-6-8-18(9-7-16)27(15-5-12-23)20(29)17(2)30-22-25-24-21(26-13-3-4-14-26)28(22)19-10-11-19/h6-9,17,19H,3-5,10-11,13-15H2,1-2H3
InChIKeyWMJIGIOLTVVNJA-UHFFFAOYSA-N
XLogP3.95
TPSA78.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.57
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)propanamide?
The IUPAC name of N-(2-cyanoethyl)-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)propanamide (CID 55562611) is N-(2-cyanoethyl)-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)propanamide.
What is the SMILES notation for N-(2-cyanoethyl)-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)propanamide?
The canonical SMILES for N-(2-cyanoethyl)-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)propanamide is Cc1ccc(N(CCC#N)C(=O)C(C)Sc2nnc(N3CCCC3)n2C2CC2)cc1.
What is the InChIKey of N-(2-cyanoethyl)-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)propanamide?
The InChIKey is WMJIGIOLTVVNJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6OS/c1-16-6-8-18(9-7-16)27(15-5-12-23)20(29)17(2)30-22-25-24-21(26-13-3-4-14-26)28(22)19-10-11-19/h6-9,17,19H,3-5,10-11,13-15H2,1-2H3.
What are the key properties of N-(2-cyanoethyl)-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)propanamide?
N-(2-cyanoethyl)-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)propanamide has a molecular weight of 424.57 g/mol, XLogP of 3.95, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)propanamide is sourced from PubChem (CID 55562611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).