3-(4-chlorophenyl)sulfanyl-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)propanamide

C18H18ClN3OS — CID 78800494

IUPAC3-(4-chlorophenyl)sulfanyl-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)propanamide
SMILESN#CCCN(Cc1cccnc1)C(=O)CCSc1ccc(Cl)cc1
InChIInChI=1S/C18H18ClN3OS/c19-16-4-6-17(7-5-16)24-12-8-18(23)22(11-2-9-20)14-15-3-1-10-21-13-15/h1,3-7,10,13H,2,8,11-12,14H2
InChIKeyACABFJQWNDLQGP-UHFFFAOYSA-N
MW359.88 g/mol
LogP4.16
Rot. Bonds8

About 3-(4-chlorophenyl)sulfanyl-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)propanamide

3-(4-chlorophenyl)sulfanyl-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)propanamide (PubChem CID 78800494) has the molecular formula C18H18ClN3OS and a molecular weight of 359.88 g/mol. Its IUPAC name is 3-(4-chlorophenyl)sulfanyl-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)propanamide.

Molecular Properties

Compound Name3-(4-chlorophenyl)sulfanyl-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)propanamide
PubChem CID78800494
Molecular FormulaC18H18ClN3OS
Molecular Weight359.88 g/mol
Exact Mass359.09
IUPAC Name3-(4-chlorophenyl)sulfanyl-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)propanamide
SMILESN#CCCN(Cc1cccnc1)C(=O)CCSc1ccc(Cl)cc1
InChIInChI=1S/C18H18ClN3OS/c19-16-4-6-17(7-5-16)24-12-8-18(23)22(11-2-9-20)14-15-3-1-10-21-13-15/h1,3-7,10,13H,2,8,11-12,14H2
InChIKeyACABFJQWNDLQGP-UHFFFAOYSA-N
XLogP4.16
TPSA56.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.88
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-cyanoethyl)-3-phenothiazin-10-yl-N-(pyridin-3-ylmethyl)propanamide
CID 134013361
2-[2-[2-cyanoethyl(pyridin-3-ylmethyl)amino]-2-oxoethoxy]acetic acid
CID 60662590
2-hydroxyethyl N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)carbamate
CID 79346037
N-(2-cyanoethyl)-3-(2-oxo-1,3-benzoxazol-3-yl)-N-(pyridin-3-ylmethyl)propanamide
CID 99161117
2,3-dichloro-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)benzamide
CID 134013348
(2R)-5-chloro-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 94823023
N-(2-cyanoethyl)-3-(4-oxocinnolin-1-yl)-N-(pyridin-3-ylmethyl)propanamide
CID 86864871
4-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)butanamide
CID 42734661
3-[[2-cyanoethyl(pyridin-3-ylmethyl)carbamoyl]-methylamino]propanoic acid
CID 61183826
2-(1-aminocyclobutyl)-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)acetamide
CID 79852125
4-amino-N-(2-cyanoethyl)-3-methoxy-N-(pyridin-3-ylmethyl)butanamide
CID 103154249
1-(2-cyanoethyl)-3-(3,4-dichlorophenyl)-1-(pyridin-3-ylmethyl)urea
CID 2282452

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)sulfanyl-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)propanamide?
The IUPAC name of 3-(4-chlorophenyl)sulfanyl-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)propanamide (CID 78800494) is 3-(4-chlorophenyl)sulfanyl-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)propanamide.
What is the SMILES notation for 3-(4-chlorophenyl)sulfanyl-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)propanamide?
The canonical SMILES for 3-(4-chlorophenyl)sulfanyl-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)propanamide is N#CCCN(Cc1cccnc1)C(=O)CCSc1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)sulfanyl-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)propanamide?
The InChIKey is ACABFJQWNDLQGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3OS/c19-16-4-6-17(7-5-16)24-12-8-18(23)22(11-2-9-20)14-15-3-1-10-21-13-15/h1,3-7,10,13H,2,8,11-12,14H2.
What are the key properties of 3-(4-chlorophenyl)sulfanyl-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)propanamide?
3-(4-chlorophenyl)sulfanyl-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)propanamide has a molecular weight of 359.88 g/mol, XLogP of 4.16, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)sulfanyl-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)propanamide is sourced from PubChem (CID 78800494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).