2-(3,4-dimethylphenyl)sulfanyl-N-(1-propylpiperidin-4-yl)pyridine-3-carboxamide

C22H29N3OS — CID 134037313

IUPAC2-(3,4-dimethylphenyl)sulfanyl-N-(1-propylpiperidin-4-yl)pyridine-3-carboxamide
SMILESCCCN1CCC(NC(=O)c2cccnc2Sc2ccc(C)c(C)c2)CC1
InChIInChI=1S/C22H29N3OS/c1-4-12-25-13-9-18(10-14-25)24-21(26)20-6-5-11-23-22(20)27-19-8-7-16(2)17(3)15-19/h5-8,11,15,18H,4,9-10,12-14H2,1-3H3,(H,24,26)
InChIKeyXLPZHPAJMQURRV-UHFFFAOYSA-N
MW383.56 g/mol
LogP4.45
Rot. Bonds6

About 2-(3,4-dimethylphenyl)sulfanyl-N-(1-propylpiperidin-4-yl)pyridine-3-carboxamide

2-(3,4-dimethylphenyl)sulfanyl-N-(1-propylpiperidin-4-yl)pyridine-3-carboxamide (PubChem CID 134037313) has the molecular formula C22H29N3OS and a molecular weight of 383.56 g/mol. Its IUPAC name is 2-(3,4-dimethylphenyl)sulfanyl-N-(1-propylpiperidin-4-yl)pyridine-3-carboxamide.

Molecular Properties

Compound Name2-(3,4-dimethylphenyl)sulfanyl-N-(1-propylpiperidin-4-yl)pyridine-3-carboxamide
PubChem CID134037313
Molecular FormulaC22H29N3OS
Molecular Weight383.56 g/mol
Exact Mass383.20
IUPAC Name2-(3,4-dimethylphenyl)sulfanyl-N-(1-propylpiperidin-4-yl)pyridine-3-carboxamide
SMILESCCCN1CCC(NC(=O)c2cccnc2Sc2ccc(C)c(C)c2)CC1
InChIInChI=1S/C22H29N3OS/c1-4-12-25-13-9-18(10-14-25)24-21(26)20-6-5-11-23-22(20)27-19-8-7-16(2)17(3)15-19/h5-8,11,15,18H,4,9-10,12-14H2,1-3H3,(H,24,26)
InChIKeyXLPZHPAJMQURRV-UHFFFAOYSA-N
XLogP4.45
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.56
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylphenyl)sulfanyl-N-(1-propylpiperidin-4-yl)pyridine-3-carboxamide?
The IUPAC name of 2-(3,4-dimethylphenyl)sulfanyl-N-(1-propylpiperidin-4-yl)pyridine-3-carboxamide (CID 134037313) is 2-(3,4-dimethylphenyl)sulfanyl-N-(1-propylpiperidin-4-yl)pyridine-3-carboxamide.
What is the SMILES notation for 2-(3,4-dimethylphenyl)sulfanyl-N-(1-propylpiperidin-4-yl)pyridine-3-carboxamide?
The canonical SMILES for 2-(3,4-dimethylphenyl)sulfanyl-N-(1-propylpiperidin-4-yl)pyridine-3-carboxamide is CCCN1CCC(NC(=O)c2cccnc2Sc2ccc(C)c(C)c2)CC1.
What is the InChIKey of 2-(3,4-dimethylphenyl)sulfanyl-N-(1-propylpiperidin-4-yl)pyridine-3-carboxamide?
The InChIKey is XLPZHPAJMQURRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3OS/c1-4-12-25-13-9-18(10-14-25)24-21(26)20-6-5-11-23-22(20)27-19-8-7-16(2)17(3)15-19/h5-8,11,15,18H,4,9-10,12-14H2,1-3H3,(H,24,26).
What are the key properties of 2-(3,4-dimethylphenyl)sulfanyl-N-(1-propylpiperidin-4-yl)pyridine-3-carboxamide?
2-(3,4-dimethylphenyl)sulfanyl-N-(1-propylpiperidin-4-yl)pyridine-3-carboxamide has a molecular weight of 383.56 g/mol, XLogP of 4.45, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylphenyl)sulfanyl-N-(1-propylpiperidin-4-yl)pyridine-3-carboxamide is sourced from PubChem (CID 134037313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).