2-[(3-cyano-6-propan-2-yl-2-pyridinyl)sulfanyl]-N,N-diphenylacetamide

C23H21N3OS — CID 1230672

IUPAC2-[(3-cyano-6-propan-2-yl-2-pyridinyl)sulfanyl]-N,N-diphenylacetamide
SMILESCC(C)c1ccc(C#N)c(SCC(=O)N(c2ccccc2)c2ccccc2)n1
InChIInChI=1S/C23H21N3OS/c1-17(2)21-14-13-18(15-24)23(25-21)28-16-22(27)26(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-14,17H,16H2,1-2H3
InChIKeyVMZUXWZFZQVZDI-UHFFFAOYSA-N
MW387.51 g/mol
LogP5.53
Rot. Bonds6

About 2-[(3-cyano-6-propan-2-yl-2-pyridinyl)sulfanyl]-N,N-diphenylacetamide

2-[(3-cyano-6-propan-2-yl-2-pyridinyl)sulfanyl]-N,N-diphenylacetamide (PubChem CID 1230672) has the molecular formula C23H21N3OS and a molecular weight of 387.51 g/mol. Its IUPAC name is 2-[(3-cyano-6-propan-2-yl-2-pyridinyl)sulfanyl]-N,N-diphenylacetamide.

Molecular Properties

Compound Name2-[(3-cyano-6-propan-2-yl-2-pyridinyl)sulfanyl]-N,N-diphenylacetamide
PubChem CID1230672
Molecular FormulaC23H21N3OS
Molecular Weight387.51 g/mol
Exact Mass387.14
IUPAC Name2-[(3-cyano-6-propan-2-yl-2-pyridinyl)sulfanyl]-N,N-diphenylacetamide
SMILESCC(C)c1ccc(C#N)c(SCC(=O)N(c2ccccc2)c2ccccc2)n1
InChIInChI=1S/C23H21N3OS/c1-17(2)21-14-13-18(15-24)23(25-21)28-16-22(27)26(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-14,17H,16H2,1-2H3
InChIKeyVMZUXWZFZQVZDI-UHFFFAOYSA-N
XLogP5.53
TPSA56.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.51
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyano-6-propan-2-yl-2-pyridinyl)sulfanyl]-N,N-diphenylacetamide?
The IUPAC name of 2-[(3-cyano-6-propan-2-yl-2-pyridinyl)sulfanyl]-N,N-diphenylacetamide (CID 1230672) is 2-[(3-cyano-6-propan-2-yl-2-pyridinyl)sulfanyl]-N,N-diphenylacetamide.
What is the SMILES notation for 2-[(3-cyano-6-propan-2-yl-2-pyridinyl)sulfanyl]-N,N-diphenylacetamide?
The canonical SMILES for 2-[(3-cyano-6-propan-2-yl-2-pyridinyl)sulfanyl]-N,N-diphenylacetamide is CC(C)c1ccc(C#N)c(SCC(=O)N(c2ccccc2)c2ccccc2)n1.
What is the InChIKey of 2-[(3-cyano-6-propan-2-yl-2-pyridinyl)sulfanyl]-N,N-diphenylacetamide?
The InChIKey is VMZUXWZFZQVZDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3OS/c1-17(2)21-14-13-18(15-24)23(25-21)28-16-22(27)26(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-14,17H,16H2,1-2H3.
What are the key properties of 2-[(3-cyano-6-propan-2-yl-2-pyridinyl)sulfanyl]-N,N-diphenylacetamide?
2-[(3-cyano-6-propan-2-yl-2-pyridinyl)sulfanyl]-N,N-diphenylacetamide has a molecular weight of 387.51 g/mol, XLogP of 5.53, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyano-6-propan-2-yl-2-pyridinyl)sulfanyl]-N,N-diphenylacetamide is sourced from PubChem (CID 1230672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).