(2S)-N-(4-acetylphenyl)-2-[[4-ethyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide

C27H28N4O2S — CID 1292748

IUPAC(2S)-N-(4-acetylphenyl)-2-[[4-ethyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide
SMILESCC[C@H](Sc1nnc(Cc2cccc3ccccc23)n1CC)C(=O)Nc1ccc(C(C)=O)cc1
InChIInChI=1S/C27H28N4O2S/c1-4-24(26(33)28-22-15-13-19(14-16-22)18(3)32)34-27-30-29-25(31(27)5-2)17-21-11-8-10-20-9-6-7-12-23(20)21/h6-16,24H,4-5,17H2,1-3H3,(H,28,33)/t24-/m0/s1
InChIKeyIENOMLONXHQAEV-DEOSSOPVSA-N
MW472.61 g/mol
LogP5.75
Rot. Bonds9

About (2S)-N-(4-acetylphenyl)-2-[[4-ethyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide

(2S)-N-(4-acetylphenyl)-2-[[4-ethyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide (PubChem CID 1292748) has the molecular formula C27H28N4O2S and a molecular weight of 472.61 g/mol. Its IUPAC name is (2S)-N-(4-acetylphenyl)-2-[[4-ethyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide.

Molecular Properties

Compound Name(2S)-N-(4-acetylphenyl)-2-[[4-ethyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide
PubChem CID1292748
Molecular FormulaC27H28N4O2S
Molecular Weight472.61 g/mol
Exact Mass472.19
IUPAC Name(2S)-N-(4-acetylphenyl)-2-[[4-ethyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide
SMILESCC[C@H](Sc1nnc(Cc2cccc3ccccc23)n1CC)C(=O)Nc1ccc(C(C)=O)cc1
InChIInChI=1S/C27H28N4O2S/c1-4-24(26(33)28-22-15-13-19(14-16-22)18(3)32)34-27-30-29-25(31(27)5-2)17-21-11-8-10-20-9-6-7-12-23(20)21/h6-16,24H,4-5,17H2,1-3H3,(H,28,33)/t24-/m0/s1
InChIKeyIENOMLONXHQAEV-DEOSSOPVSA-N
XLogP5.75
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.61
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-N-(4-acetylphenyl)-2-[[4-ethyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide with MolForge

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Related Compounds

N-(4-acetylphenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]butanamide
CID 2941327
N-(4-acetamidophenyl)-2-[[5-(benzenesulfonylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]butanamide
CID 23406488
4-[2-[[5-(benzenesulfonylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]butanoylamino]benzoic acid
CID 23406538
N-(4-acetylphenyl)-2-(1-methyltetrazol-5-yl)sulfanylbutanamide
CID 660696
2-[[4-ethyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenoxyphenyl)acetamide
CID 2201367
N-(3-acetylphenyl)-2-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 3996524
2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylbutanamide
CID 2982082
(2R)-2-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide
CID 7240667
(2R)-N-(4-acetylphenyl)-2-pyridin-2-ylsulfanylbutanamide
CID 949421
N-(4-acetylphenyl)-2-[[5-[(4-chloroanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 3138555
2-[[4-ethyl-5-[2-(4-methylanilino)-2-oxoethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)butanamide
CID 17019263
4-[2-[[4-ethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]butanoylamino]benzoic acid
CID 23407568

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-acetylphenyl)-2-[[4-ethyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide?
The IUPAC name of (2S)-N-(4-acetylphenyl)-2-[[4-ethyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide (CID 1292748) is (2S)-N-(4-acetylphenyl)-2-[[4-ethyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide.
What is the SMILES notation for (2S)-N-(4-acetylphenyl)-2-[[4-ethyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide?
The canonical SMILES for (2S)-N-(4-acetylphenyl)-2-[[4-ethyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide is CC[C@H](Sc1nnc(Cc2cccc3ccccc23)n1CC)C(=O)Nc1ccc(C(C)=O)cc1.
What is the InChIKey of (2S)-N-(4-acetylphenyl)-2-[[4-ethyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide?
The InChIKey is IENOMLONXHQAEV-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H28N4O2S/c1-4-24(26(33)28-22-15-13-19(14-16-22)18(3)32)34-27-30-29-25(31(27)5-2)17-21-11-8-10-20-9-6-7-12-23(20)21/h6-16,24H,4-5,17H2,1-3H3,(H,28,33)/t24-/m0/s1.
What are the key properties of (2S)-N-(4-acetylphenyl)-2-[[4-ethyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide?
(2S)-N-(4-acetylphenyl)-2-[[4-ethyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide has a molecular weight of 472.61 g/mol, XLogP of 5.75, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-acetylphenyl)-2-[[4-ethyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide is sourced from PubChem (CID 1292748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).