N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-3-chloro-4-methylthiophene-2-carboxamide

C12H10ClN3OS2 — CID 103404165

IUPACN-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-3-chloro-4-methylthiophene-2-carboxamide
SMILESCc1csc(C(=O)Nc2ncc(C#CCN)s2)c1Cl
InChIInChI=1S/C12H10ClN3OS2/c1-7-6-18-10(9(7)13)11(17)16-12-15-5-8(19-12)3-2-4-14/h5-6H,4,14H2,1H3,(H,15,16,17)
InChIKeyXOEBCVXABWURLI-UHFFFAOYSA-N
MW311.82 g/mol
LogP2.73
Rot. Bonds2

About N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-3-chloro-4-methylthiophene-2-carboxamide

N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-3-chloro-4-methylthiophene-2-carboxamide (PubChem CID 103404165) has the molecular formula C12H10ClN3OS2 and a molecular weight of 311.82 g/mol. Its IUPAC name is N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-3-chloro-4-methylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-3-chloro-4-methylthiophene-2-carboxamide
PubChem CID103404165
Molecular FormulaC12H10ClN3OS2
Molecular Weight311.82 g/mol
Exact Mass311.00
IUPAC NameN-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-3-chloro-4-methylthiophene-2-carboxamide
SMILESCc1csc(C(=O)Nc2ncc(C#CCN)s2)c1Cl
InChIInChI=1S/C12H10ClN3OS2/c1-7-6-18-10(9(7)13)11(17)16-12-15-5-8(19-12)3-2-4-14/h5-6H,4,14H2,1H3,(H,15,16,17)
InChIKeyXOEBCVXABWURLI-UHFFFAOYSA-N
XLogP2.73
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.82
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-3-methylthiophene-2-carboxamide
CID 54922723
N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-5-methylpyrazine-2-carboxamide
CID 55050505
N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-3-methoxythiophene-2-carboxamide
CID 81118341
N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]pyrimidine-5-carboxamide
CID 102922451
N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-1,5-dimethylpyrrole-2-carboxamide
CID 60803723
N-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-3-chloro-4-methylthiophene-2-carboxamide
CID 103404202
N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-2,5-dibromothiophene-3-carboxamide
CID 107963974
N-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]-3-chloro-4-methylthiophene-2-carboxamide
CID 107578779
N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-2-fluoro-5-methylbenzamide
CID 62510665
N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-3-methylbutanamide
CID 60803559
N-[3-(3-aminoprop-1-ynyl)-4-chlorophenyl]-3-chloro-4-methylthiophene-2-carboxamide
CID 103404204
N-[2-(3-aminoprop-1-ynyl)-5-chlorophenyl]-3-chloro-4-methylthiophene-2-carboxamide
CID 103404208

Frequently Asked Questions

What is the IUPAC name of N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-3-chloro-4-methylthiophene-2-carboxamide?
The IUPAC name of N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-3-chloro-4-methylthiophene-2-carboxamide (CID 103404165) is N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-3-chloro-4-methylthiophene-2-carboxamide.
What is the SMILES notation for N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-3-chloro-4-methylthiophene-2-carboxamide?
The canonical SMILES for N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-3-chloro-4-methylthiophene-2-carboxamide is Cc1csc(C(=O)Nc2ncc(C#CCN)s2)c1Cl.
What is the InChIKey of N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-3-chloro-4-methylthiophene-2-carboxamide?
The InChIKey is XOEBCVXABWURLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN3OS2/c1-7-6-18-10(9(7)13)11(17)16-12-15-5-8(19-12)3-2-4-14/h5-6H,4,14H2,1H3,(H,15,16,17).
What are the key properties of N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-3-chloro-4-methylthiophene-2-carboxamide?
N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-3-chloro-4-methylthiophene-2-carboxamide has a molecular weight of 311.82 g/mol, XLogP of 2.73, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-3-chloro-4-methylthiophene-2-carboxamide is sourced from PubChem (CID 103404165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).