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

C11H7Br2N3OS2 — CID 107963974

IUPACN-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-2,5-dibromothiophene-3-carboxamide
SMILESNCC#Cc1cnc(NC(=O)c2cc(Br)sc2Br)s1
InChIInChI=1S/C11H7Br2N3OS2/c12-8-4-7(9(13)19-8)10(17)16-11-15-5-6(18-11)2-1-3-14/h4-5H,3,14H2,(H,15,16,17)
InChIKeyPSVPABVKGMKPIX-UHFFFAOYSA-N
MW421.14 g/mol
LogP3.29
Rot. Bonds2

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

N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-2,5-dibromothiophene-3-carboxamide (PubChem CID 107963974) has the molecular formula C11H7Br2N3OS2 and a molecular weight of 421.14 g/mol. Its IUPAC name is N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-2,5-dibromothiophene-3-carboxamide.

Molecular Properties

Compound NameN-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-2,5-dibromothiophene-3-carboxamide
PubChem CID107963974
Molecular FormulaC11H7Br2N3OS2
Molecular Weight421.14 g/mol
Exact Mass418.84
IUPAC NameN-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-2,5-dibromothiophene-3-carboxamide
SMILESNCC#Cc1cnc(NC(=O)c2cc(Br)sc2Br)s1
InChIInChI=1S/C11H7Br2N3OS2/c12-8-4-7(9(13)19-8)10(17)16-11-15-5-6(18-11)2-1-3-14/h4-5H,3,14H2,(H,15,16,17)
InChIKeyPSVPABVKGMKPIX-UHFFFAOYSA-N
XLogP3.29
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.14
LogP ≤ 53.29
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

2,5-dibromo-N-[5-(3-hydroxyprop-1-ynyl)-1,3-thiazol-2-yl]thiophene-3-carboxamide
CID 107963837
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]-2-fluoro-5-methylbenzamide
CID 62510665
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-chloro-4-methylthiophene-2-carboxamide
CID 103404165
N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-4-cyanobenzamide
CID 60802706
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]-3-methylbutanamide
CID 60803559
N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-1,5-dimethylpyrrole-2-carboxamide
CID 60803723
N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-3-methoxythiophene-2-carboxamide
CID 81118341
N-[2-(3-aminoprop-1-ynyl)-5-methylphenyl]-2,5-dibromothiophene-3-carboxamide
CID 107964056
N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-6-oxo-1H-pyridine-3-carboxamide
CID 60802701

Frequently Asked Questions

What is the IUPAC name of N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-2,5-dibromothiophene-3-carboxamide?
The IUPAC name of N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-2,5-dibromothiophene-3-carboxamide (CID 107963974) is N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-2,5-dibromothiophene-3-carboxamide.
What is the SMILES notation for N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-2,5-dibromothiophene-3-carboxamide?
The canonical SMILES for N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-2,5-dibromothiophene-3-carboxamide is NCC#Cc1cnc(NC(=O)c2cc(Br)sc2Br)s1.
What is the InChIKey of N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-2,5-dibromothiophene-3-carboxamide?
The InChIKey is PSVPABVKGMKPIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7Br2N3OS2/c12-8-4-7(9(13)19-8)10(17)16-11-15-5-6(18-11)2-1-3-14/h4-5H,3,14H2,(H,15,16,17).
What are the key properties of N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-2,5-dibromothiophene-3-carboxamide?
N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-2,5-dibromothiophene-3-carboxamide has a molecular weight of 421.14 g/mol, XLogP of 3.29, 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]-2,5-dibromothiophene-3-carboxamide is sourced from PubChem (CID 107963974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).