N-[(2S)-3-methyl-2-[1-[(2S)-1-oxohexan-2-yl]triazol-4-yl]butan-2-yl]thiophene-3-carboxamide

C18H26N4O2S — CID 11602978

IUPACN-[(2S)-3-methyl-2-[1-[(2S)-1-oxohexan-2-yl]triazol-4-yl]butan-2-yl]thiophene-3-carboxamide
SMILESCCCC[C@@H](C=O)n1cc([C@@](C)(NC(=O)c2ccsc2)C(C)C)nn1
InChIInChI=1S/C18H26N4O2S/c1-5-6-7-15(11-23)22-10-16(20-21-22)18(4,13(2)3)19-17(24)14-8-9-25-12-14/h8-13,15H,5-7H2,1-4H3,(H,19,24)/t15-,18-/m0/s1
InChIKeyMLBBEGOWTVCESA-YJBOKZPZSA-N
MW362.50 g/mol
LogP3.57
Rot. Bonds9

About N-[(2S)-3-methyl-2-[1-[(2S)-1-oxohexan-2-yl]triazol-4-yl]butan-2-yl]thiophene-3-carboxamide

N-[(2S)-3-methyl-2-[1-[(2S)-1-oxohexan-2-yl]triazol-4-yl]butan-2-yl]thiophene-3-carboxamide (PubChem CID 11602978) has the molecular formula C18H26N4O2S and a molecular weight of 362.50 g/mol. Its IUPAC name is N-[(2S)-3-methyl-2-[1-[(2S)-1-oxohexan-2-yl]triazol-4-yl]butan-2-yl]thiophene-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3-methyl-2-[1-[(2S)-1-oxohexan-2-yl]triazol-4-yl]butan-2-yl]thiophene-3-carboxamide
PubChem CID11602978
Molecular FormulaC18H26N4O2S
Molecular Weight362.50 g/mol
Exact Mass362.18
IUPAC NameN-[(2S)-3-methyl-2-[1-[(2S)-1-oxohexan-2-yl]triazol-4-yl]butan-2-yl]thiophene-3-carboxamide
SMILESCCCC[C@@H](C=O)n1cc([C@@](C)(NC(=O)c2ccsc2)C(C)C)nn1
InChIInChI=1S/C18H26N4O2S/c1-5-6-7-15(11-23)22-10-16(20-21-22)18(4,13(2)3)19-17(24)14-8-9-25-12-14/h8-13,15H,5-7H2,1-4H3,(H,19,24)/t15-,18-/m0/s1
InChIKeyMLBBEGOWTVCESA-YJBOKZPZSA-N
XLogP3.57
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.50
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze N-[(2S)-3-methyl-2-[1-[(2S)-1-oxohexan-2-yl]triazol-4-yl]butan-2-yl]thiophene-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-methyl-2-[1-[(2S)-1-oxohexan-2-yl]triazol-4-yl]butan-2-yl]thiophene-3-carboxamide?
The IUPAC name of N-[(2S)-3-methyl-2-[1-[(2S)-1-oxohexan-2-yl]triazol-4-yl]butan-2-yl]thiophene-3-carboxamide (CID 11602978) is N-[(2S)-3-methyl-2-[1-[(2S)-1-oxohexan-2-yl]triazol-4-yl]butan-2-yl]thiophene-3-carboxamide.
What is the SMILES notation for N-[(2S)-3-methyl-2-[1-[(2S)-1-oxohexan-2-yl]triazol-4-yl]butan-2-yl]thiophene-3-carboxamide?
The canonical SMILES for N-[(2S)-3-methyl-2-[1-[(2S)-1-oxohexan-2-yl]triazol-4-yl]butan-2-yl]thiophene-3-carboxamide is CCCC[C@@H](C=O)n1cc([C@@](C)(NC(=O)c2ccsc2)C(C)C)nn1.
What is the InChIKey of N-[(2S)-3-methyl-2-[1-[(2S)-1-oxohexan-2-yl]triazol-4-yl]butan-2-yl]thiophene-3-carboxamide?
The InChIKey is MLBBEGOWTVCESA-YJBOKZPZSA-N. The full InChI is InChI=1S/C18H26N4O2S/c1-5-6-7-15(11-23)22-10-16(20-21-22)18(4,13(2)3)19-17(24)14-8-9-25-12-14/h8-13,15H,5-7H2,1-4H3,(H,19,24)/t15-,18-/m0/s1.
What are the key properties of N-[(2S)-3-methyl-2-[1-[(2S)-1-oxohexan-2-yl]triazol-4-yl]butan-2-yl]thiophene-3-carboxamide?
N-[(2S)-3-methyl-2-[1-[(2S)-1-oxohexan-2-yl]triazol-4-yl]butan-2-yl]thiophene-3-carboxamide has a molecular weight of 362.50 g/mol, XLogP of 3.57, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-methyl-2-[1-[(2S)-1-oxohexan-2-yl]triazol-4-yl]butan-2-yl]thiophene-3-carboxamide is sourced from PubChem (CID 11602978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).