2-amino-N-[4-[2-(1H-imidazol-5-yl)ethylcarbamoyl]cyclohexyl]-1,3-thiazole-5-carboxamide;formic acid

C17H24N6O4S — CID 171713216

IUPAC2-amino-N-[4-[2-(1H-imidazol-5-yl)ethylcarbamoyl]cyclohexyl]-1,3-thiazole-5-carboxamide;formic acid
SMILESNc1ncc(C(=O)NC2CCC(C(=O)NCCc3cnc[nH]3)CC2)s1.O=CO
InChIInChI=1S/C16H22N6O2S.CH2O2/c17-16-20-8-13(25-16)15(24)22-11-3-1-10(2-4-11)14(23)19-6-5-12-7-18-9-21-12;2-1-3/h7-11H,1-6H2,(H2,17,20)(H,18,21)(H,19,23)(H,22,24);1H,(H,2,3)
InChIKeyQOZKLJCWYNPHLQ-UHFFFAOYSA-N
MW408.48 g/mol
LogP0.80
Rot. Bonds6

About 2-amino-N-[4-[2-(1H-imidazol-5-yl)ethylcarbamoyl]cyclohexyl]-1,3-thiazole-5-carboxamide;formic acid

2-amino-N-[4-[2-(1H-imidazol-5-yl)ethylcarbamoyl]cyclohexyl]-1,3-thiazole-5-carboxamide;formic acid (PubChem CID 171713216) has the molecular formula C17H24N6O4S and a molecular weight of 408.48 g/mol. Its IUPAC name is 2-amino-N-[4-[2-(1H-imidazol-5-yl)ethylcarbamoyl]cyclohexyl]-1,3-thiazole-5-carboxamide;formic acid.

Molecular Properties

Compound Name2-amino-N-[4-[2-(1H-imidazol-5-yl)ethylcarbamoyl]cyclohexyl]-1,3-thiazole-5-carboxamide;formic acid
PubChem CID171713216
Molecular FormulaC17H24N6O4S
Molecular Weight408.48 g/mol
Exact Mass408.16
IUPAC Name2-amino-N-[4-[2-(1H-imidazol-5-yl)ethylcarbamoyl]cyclohexyl]-1,3-thiazole-5-carboxamide;formic acid
SMILESNc1ncc(C(=O)NC2CCC(C(=O)NCCc3cnc[nH]3)CC2)s1.O=CO
InChIInChI=1S/C16H22N6O2S.CH2O2/c17-16-20-8-13(25-16)15(24)22-11-3-1-10(2-4-11)14(23)19-6-5-12-7-18-9-21-12;2-1-3/h7-11H,1-6H2,(H2,17,20)(H,18,21)(H,19,23)(H,22,24);1H,(H,2,3)
InChIKeyQOZKLJCWYNPHLQ-UHFFFAOYSA-N
XLogP0.80
TPSA163.09 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 50.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[4-[2-(1H-imidazol-5-yl)ethylcarbamoyl]cyclohexyl]-1,3-thiazole-5-carboxamide;formic acid?
The IUPAC name of 2-amino-N-[4-[2-(1H-imidazol-5-yl)ethylcarbamoyl]cyclohexyl]-1,3-thiazole-5-carboxamide;formic acid (CID 171713216) is 2-amino-N-[4-[2-(1H-imidazol-5-yl)ethylcarbamoyl]cyclohexyl]-1,3-thiazole-5-carboxamide;formic acid.
What is the SMILES notation for 2-amino-N-[4-[2-(1H-imidazol-5-yl)ethylcarbamoyl]cyclohexyl]-1,3-thiazole-5-carboxamide;formic acid?
The canonical SMILES for 2-amino-N-[4-[2-(1H-imidazol-5-yl)ethylcarbamoyl]cyclohexyl]-1,3-thiazole-5-carboxamide;formic acid is Nc1ncc(C(=O)NC2CCC(C(=O)NCCc3cnc[nH]3)CC2)s1.O=CO.
What is the InChIKey of 2-amino-N-[4-[2-(1H-imidazol-5-yl)ethylcarbamoyl]cyclohexyl]-1,3-thiazole-5-carboxamide;formic acid?
The InChIKey is QOZKLJCWYNPHLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6O2S.CH2O2/c17-16-20-8-13(25-16)15(24)22-11-3-1-10(2-4-11)14(23)19-6-5-12-7-18-9-21-12;2-1-3/h7-11H,1-6H2,(H2,17,20)(H,18,21)(H,19,23)(H,22,24);1H,(H,2,3).
What are the key properties of 2-amino-N-[4-[2-(1H-imidazol-5-yl)ethylcarbamoyl]cyclohexyl]-1,3-thiazole-5-carboxamide;formic acid?
2-amino-N-[4-[2-(1H-imidazol-5-yl)ethylcarbamoyl]cyclohexyl]-1,3-thiazole-5-carboxamide;formic acid has a molecular weight of 408.48 g/mol, XLogP of 0.80, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[4-[2-(1H-imidazol-5-yl)ethylcarbamoyl]cyclohexyl]-1,3-thiazole-5-carboxamide;formic acid is sourced from PubChem (CID 171713216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).