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

C14H10N4OS — CID 60802706

IUPACN-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-4-cyanobenzamide
SMILESN#Cc1ccc(C(=O)Nc2ncc(C#CCN)s2)cc1
InChIInChI=1S/C14H10N4OS/c15-7-1-2-12-9-17-14(20-12)18-13(19)11-5-3-10(8-16)4-6-11/h3-6,9H,7,15H2,(H,17,18,19)
InChIKeyANPWXBJRYOSQHS-UHFFFAOYSA-N
MW282.33 g/mol
LogP1.58
Rot. Bonds2

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

N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-4-cyanobenzamide (PubChem CID 60802706) has the molecular formula C14H10N4OS and a molecular weight of 282.33 g/mol. Its IUPAC name is N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-4-cyanobenzamide.

Molecular Properties

Compound NameN-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-4-cyanobenzamide
PubChem CID60802706
Molecular FormulaC14H10N4OS
Molecular Weight282.33 g/mol
Exact Mass282.06
IUPAC NameN-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-4-cyanobenzamide
SMILESN#Cc1ccc(C(=O)Nc2ncc(C#CCN)s2)cc1
InChIInChI=1S/C14H10N4OS/c15-7-1-2-12-9-17-14(20-12)18-13(19)11-5-3-10(8-16)4-6-11/h3-6,9H,7,15H2,(H,17,18,19)
InChIKeyANPWXBJRYOSQHS-UHFFFAOYSA-N
XLogP1.58
TPSA91.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.33
LogP ≤ 51.58
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]pyrimidine-5-carboxamide
CID 102922451
N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-6-oxo-1H-pyridine-3-carboxamide
CID 60802701
5-cyano-N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]pyridine-2-carboxamide
CID 63724606
N-(5-cyano-1,3-thiazol-2-yl)-4-ethoxybenzamide
CID 90603554
N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-3-methylthiophene-2-carboxamide
CID 54922723
4-cyano-N-(5-propan-2-yl-1,3-thiazol-2-yl)benzamide
CID 22170568
3-[2-[(4-cyanobenzoyl)amino]-1,3-thiazol-5-yl]prop-2-enoic acid
CID 76907763
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]-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-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-1H-indole-2-carboxamide
CID 60804613
N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-2,5-dibromothiophene-3-carboxamide
CID 107963974

Frequently Asked Questions

What is the IUPAC name of N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-4-cyanobenzamide?
The IUPAC name of N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-4-cyanobenzamide (CID 60802706) is N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-4-cyanobenzamide.
What is the SMILES notation for N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-4-cyanobenzamide?
The canonical SMILES for N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-4-cyanobenzamide is N#Cc1ccc(C(=O)Nc2ncc(C#CCN)s2)cc1.
What is the InChIKey of N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-4-cyanobenzamide?
The InChIKey is ANPWXBJRYOSQHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N4OS/c15-7-1-2-12-9-17-14(20-12)18-13(19)11-5-3-10(8-16)4-6-11/h3-6,9H,7,15H2,(H,17,18,19).
What are the key properties of N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-4-cyanobenzamide?
N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-4-cyanobenzamide has a molecular weight of 282.33 g/mol, XLogP of 1.58, 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]-4-cyanobenzamide is sourced from PubChem (CID 60802706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).