N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-1H-imidazole-5-carboxamide

C9H12N6OS — CID 91781150

IUPACN-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-1H-imidazole-5-carboxamide
SMILESNc1nnc(CCCNC(=O)c2cnc[nH]2)s1
InChIInChI=1S/C9H12N6OS/c10-9-15-14-7(17-9)2-1-3-12-8(16)6-4-11-5-13-6/h4-5H,1-3H2,(H2,10,15)(H,11,13)(H,12,16)
InChIKeyRITGQXZNPBGYAO-UHFFFAOYSA-N
MW252.30 g/mol
LogP0.21
Rot. Bonds5

About N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-1H-imidazole-5-carboxamide

N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-1H-imidazole-5-carboxamide (PubChem CID 91781150) has the molecular formula C9H12N6OS and a molecular weight of 252.30 g/mol. Its IUPAC name is N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-1H-imidazole-5-carboxamide.

Molecular Properties

Compound NameN-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-1H-imidazole-5-carboxamide
PubChem CID91781150
Molecular FormulaC9H12N6OS
Molecular Weight252.30 g/mol
Exact Mass252.08
IUPAC NameN-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-1H-imidazole-5-carboxamide
SMILESNc1nnc(CCCNC(=O)c2cnc[nH]2)s1
InChIInChI=1S/C9H12N6OS/c10-9-15-14-7(17-9)2-1-3-12-8(16)6-4-11-5-13-6/h4-5H,1-3H2,(H2,10,15)(H,11,13)(H,12,16)
InChIKeyRITGQXZNPBGYAO-UHFFFAOYSA-N
XLogP0.21
TPSA109.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.30
LogP ≤ 50.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-1H-imidazole-5-carboxamide?
The IUPAC name of N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-1H-imidazole-5-carboxamide (CID 91781150) is N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-1H-imidazole-5-carboxamide.
What is the SMILES notation for N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-1H-imidazole-5-carboxamide?
The canonical SMILES for N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-1H-imidazole-5-carboxamide is Nc1nnc(CCCNC(=O)c2cnc[nH]2)s1.
What is the InChIKey of N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-1H-imidazole-5-carboxamide?
The InChIKey is RITGQXZNPBGYAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N6OS/c10-9-15-14-7(17-9)2-1-3-12-8(16)6-4-11-5-13-6/h4-5H,1-3H2,(H2,10,15)(H,11,13)(H,12,16).
What are the key properties of N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-1H-imidazole-5-carboxamide?
N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-1H-imidazole-5-carboxamide has a molecular weight of 252.30 g/mol, XLogP of 0.21, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-1H-imidazole-5-carboxamide is sourced from PubChem (CID 91781150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).