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

C11H15N3OS — CID 60803559

IUPACN-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-3-methylbutanamide
SMILESCC(C)CC(=O)Nc1ncc(C#CCN)s1
InChIInChI=1S/C11H15N3OS/c1-8(2)6-10(15)14-11-13-7-9(16-11)4-3-5-12/h7-8H,5-6,12H2,1-2H3,(H,13,14,15)
InChIKeyWUPOEJCLRKJNGS-UHFFFAOYSA-N
MW237.33 g/mol
LogP1.44
Rot. Bonds3

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

N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-3-methylbutanamide (PubChem CID 60803559) has the molecular formula C11H15N3OS and a molecular weight of 237.33 g/mol. Its IUPAC name is N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-3-methylbutanamide
PubChem CID60803559
Molecular FormulaC11H15N3OS
Molecular Weight237.33 g/mol
Exact Mass237.09
IUPAC NameN-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-3-methylbutanamide
SMILESCC(C)CC(=O)Nc1ncc(C#CCN)s1
InChIInChI=1S/C11H15N3OS/c1-8(2)6-10(15)14-11-13-7-9(16-11)4-3-5-12/h7-8H,5-6,12H2,1-2H3,(H,13,14,15)
InChIKeyWUPOEJCLRKJNGS-UHFFFAOYSA-N
XLogP1.44
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.33
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[5-(3-hydroxyprop-1-ynyl)-1,3-thiazol-2-yl]-4-methylpentanamide
CID 60800501
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]-5-methylpyrazine-2-carboxamide
CID 55050505
N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-3-methylbutane-1-sulfonamide
CID 63856077
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-(1,2,4-triazol-1-yl)propanamide
CID 60803899
N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]oxane-4-carboxamide
CID 60804255
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]-3-chloro-4-methylthiophene-2-carboxamide
CID 103404165
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]-4-cyanobenzamide
CID 60802706
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]-3-methylbutanamide?
The IUPAC name of N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-3-methylbutanamide (CID 60803559) is N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-3-methylbutanamide.
What is the SMILES notation for N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-3-methylbutanamide?
The canonical SMILES for N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-3-methylbutanamide is CC(C)CC(=O)Nc1ncc(C#CCN)s1.
What is the InChIKey of N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-3-methylbutanamide?
The InChIKey is WUPOEJCLRKJNGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3OS/c1-8(2)6-10(15)14-11-13-7-9(16-11)4-3-5-12/h7-8H,5-6,12H2,1-2H3,(H,13,14,15).
What are the key properties of N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-3-methylbutanamide?
N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-3-methylbutanamide has a molecular weight of 237.33 g/mol, XLogP of 1.44, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-3-methylbutanamide is sourced from PubChem (CID 60803559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).