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

C12H13N5OS — CID 60803218

IUPACN-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-3-imidazol-1-ylpropanamide
SMILESNCC#Cc1cnc(NC(=O)CCn2ccnc2)s1
InChIInChI=1S/C12H13N5OS/c13-4-1-2-10-8-15-12(19-10)16-11(18)3-6-17-7-5-14-9-17/h5,7-9H,3-4,6,13H2,(H,15,16,18)
InChIKeyNNCZCFKSOVOCPM-UHFFFAOYSA-N
MW275.34 g/mol
LogP0.68
Rot. Bonds4

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

N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-3-imidazol-1-ylpropanamide (PubChem CID 60803218) has the molecular formula C12H13N5OS and a molecular weight of 275.34 g/mol. Its IUPAC name is N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-3-imidazol-1-ylpropanamide.

Molecular Properties

Compound NameN-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-3-imidazol-1-ylpropanamide
PubChem CID60803218
Molecular FormulaC12H13N5OS
Molecular Weight275.34 g/mol
Exact Mass275.08
IUPAC NameN-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-3-imidazol-1-ylpropanamide
SMILESNCC#Cc1cnc(NC(=O)CCn2ccnc2)s1
InChIInChI=1S/C12H13N5OS/c13-4-1-2-10-8-15-12(19-10)16-11(18)3-6-17-7-5-14-9-17/h5,7-9H,3-4,6,13H2,(H,15,16,18)
InChIKeyNNCZCFKSOVOCPM-UHFFFAOYSA-N
XLogP0.68
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.34
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-3-imidazol-1-ylpropanamide?
The IUPAC name of N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-3-imidazol-1-ylpropanamide (CID 60803218) is N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-3-imidazol-1-ylpropanamide.
What is the SMILES notation for N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-3-imidazol-1-ylpropanamide?
The canonical SMILES for N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-3-imidazol-1-ylpropanamide is NCC#Cc1cnc(NC(=O)CCn2ccnc2)s1.
What is the InChIKey of N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-3-imidazol-1-ylpropanamide?
The InChIKey is NNCZCFKSOVOCPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5OS/c13-4-1-2-10-8-15-12(19-10)16-11(18)3-6-17-7-5-14-9-17/h5,7-9H,3-4,6,13H2,(H,15,16,18).
What are the key properties of N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-3-imidazol-1-ylpropanamide?
N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-3-imidazol-1-ylpropanamide has a molecular weight of 275.34 g/mol, XLogP of 0.68, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-3-imidazol-1-ylpropanamide is sourced from PubChem (CID 60803218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).