2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]-N-benzyl-N-[(1S)-1-cyclopropylethyl]acetamide

C23H25N3O2S — CID 37170171

IUPAC2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]-N-benzyl-N-[(1S)-1-cyclopropylethyl]acetamide
SMILESCC(=O)c1cc(C#N)c(SCC(=O)N(Cc2ccccc2)[C@@H](C)C2CC2)nc1C
InChIInChI=1S/C23H25N3O2S/c1-15-21(17(3)27)11-20(12-24)23(25-15)29-14-22(28)26(16(2)19-9-10-19)13-18-7-5-4-6-8-18/h4-8,11,16,19H,9-10,13-14H2,1-3H3/t16-/m0/s1
InChIKeyVTTWSVJBFRGBIZ-INIZCTEOSA-N
MW407.54 g/mol
LogP4.38
Rot. Bonds8

About 2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]-N-benzyl-N-[(1S)-1-cyclopropylethyl]acetamide

2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]-N-benzyl-N-[(1S)-1-cyclopropylethyl]acetamide (PubChem CID 37170171) has the molecular formula C23H25N3O2S and a molecular weight of 407.54 g/mol. Its IUPAC name is 2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]-N-benzyl-N-[(1S)-1-cyclopropylethyl]acetamide.

Molecular Properties

Compound Name2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]-N-benzyl-N-[(1S)-1-cyclopropylethyl]acetamide
PubChem CID37170171
Molecular FormulaC23H25N3O2S
Molecular Weight407.54 g/mol
Exact Mass407.17
IUPAC Name2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]-N-benzyl-N-[(1S)-1-cyclopropylethyl]acetamide
SMILESCC(=O)c1cc(C#N)c(SCC(=O)N(Cc2ccccc2)[C@@H](C)C2CC2)nc1C
InChIInChI=1S/C23H25N3O2S/c1-15-21(17(3)27)11-20(12-24)23(25-15)29-14-22(28)26(16(2)19-9-10-19)13-18-7-5-4-6-8-18/h4-8,11,16,19H,9-10,13-14H2,1-3H3/t16-/m0/s1
InChIKeyVTTWSVJBFRGBIZ-INIZCTEOSA-N
XLogP4.38
TPSA74.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]-N-benzyl-N-[(1S)-1-cyclopropylethyl]acetamide?
The IUPAC name of 2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]-N-benzyl-N-[(1S)-1-cyclopropylethyl]acetamide (CID 37170171) is 2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]-N-benzyl-N-[(1S)-1-cyclopropylethyl]acetamide.
What is the SMILES notation for 2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]-N-benzyl-N-[(1S)-1-cyclopropylethyl]acetamide?
The canonical SMILES for 2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]-N-benzyl-N-[(1S)-1-cyclopropylethyl]acetamide is CC(=O)c1cc(C#N)c(SCC(=O)N(Cc2ccccc2)[C@@H](C)C2CC2)nc1C.
What is the InChIKey of 2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]-N-benzyl-N-[(1S)-1-cyclopropylethyl]acetamide?
The InChIKey is VTTWSVJBFRGBIZ-INIZCTEOSA-N. The full InChI is InChI=1S/C23H25N3O2S/c1-15-21(17(3)27)11-20(12-24)23(25-15)29-14-22(28)26(16(2)19-9-10-19)13-18-7-5-4-6-8-18/h4-8,11,16,19H,9-10,13-14H2,1-3H3/t16-/m0/s1.
What are the key properties of 2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]-N-benzyl-N-[(1S)-1-cyclopropylethyl]acetamide?
2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]-N-benzyl-N-[(1S)-1-cyclopropylethyl]acetamide has a molecular weight of 407.54 g/mol, XLogP of 4.38, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]-N-benzyl-N-[(1S)-1-cyclopropylethyl]acetamide is sourced from PubChem (CID 37170171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).