N-[(2-amino-1,3-thiazol-4-yl)methyl]-1-(piperidin-3-ylmethyl)triazole-4-carboxamide

C13H19N7OS — CID 56712616

IUPACN-[(2-amino-1,3-thiazol-4-yl)methyl]-1-(piperidin-3-ylmethyl)triazole-4-carboxamide
SMILESNc1nc(CNC(=O)c2cn(CC3CCCNC3)nn2)cs1
InChIInChI=1S/C13H19N7OS/c14-13-17-10(8-22-13)5-16-12(21)11-7-20(19-18-11)6-9-2-1-3-15-4-9/h7-9,15H,1-6H2,(H2,14,17)(H,16,21)
InChIKeyHUWXVNTWFRRGJK-UHFFFAOYSA-N
MW321.41 g/mol
LogP0.25
Rot. Bonds5

About N-[(2-amino-1,3-thiazol-4-yl)methyl]-1-(piperidin-3-ylmethyl)triazole-4-carboxamide

N-[(2-amino-1,3-thiazol-4-yl)methyl]-1-(piperidin-3-ylmethyl)triazole-4-carboxamide (PubChem CID 56712616) has the molecular formula C13H19N7OS and a molecular weight of 321.41 g/mol. Its IUPAC name is N-[(2-amino-1,3-thiazol-4-yl)methyl]-1-(piperidin-3-ylmethyl)triazole-4-carboxamide.

Molecular Properties

Compound NameN-[(2-amino-1,3-thiazol-4-yl)methyl]-1-(piperidin-3-ylmethyl)triazole-4-carboxamide
PubChem CID56712616
Molecular FormulaC13H19N7OS
Molecular Weight321.41 g/mol
Exact Mass321.14
IUPAC NameN-[(2-amino-1,3-thiazol-4-yl)methyl]-1-(piperidin-3-ylmethyl)triazole-4-carboxamide
SMILESNc1nc(CNC(=O)c2cn(CC3CCCNC3)nn2)cs1
InChIInChI=1S/C13H19N7OS/c14-13-17-10(8-22-13)5-16-12(21)11-7-20(19-18-11)6-9-2-1-3-15-4-9/h7-9,15H,1-6H2,(H2,14,17)(H,16,21)
InChIKeyHUWXVNTWFRRGJK-UHFFFAOYSA-N
XLogP0.25
TPSA110.75 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.41
LogP ≤ 50.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(2-amino-1,3-thiazol-4-yl)methyl]-1-(piperidin-3-ylmethyl)triazole-4-carboxamide?
The IUPAC name of N-[(2-amino-1,3-thiazol-4-yl)methyl]-1-(piperidin-3-ylmethyl)triazole-4-carboxamide (CID 56712616) is N-[(2-amino-1,3-thiazol-4-yl)methyl]-1-(piperidin-3-ylmethyl)triazole-4-carboxamide.
What is the SMILES notation for N-[(2-amino-1,3-thiazol-4-yl)methyl]-1-(piperidin-3-ylmethyl)triazole-4-carboxamide?
The canonical SMILES for N-[(2-amino-1,3-thiazol-4-yl)methyl]-1-(piperidin-3-ylmethyl)triazole-4-carboxamide is Nc1nc(CNC(=O)c2cn(CC3CCCNC3)nn2)cs1.
What is the InChIKey of N-[(2-amino-1,3-thiazol-4-yl)methyl]-1-(piperidin-3-ylmethyl)triazole-4-carboxamide?
The InChIKey is HUWXVNTWFRRGJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N7OS/c14-13-17-10(8-22-13)5-16-12(21)11-7-20(19-18-11)6-9-2-1-3-15-4-9/h7-9,15H,1-6H2,(H2,14,17)(H,16,21).
What are the key properties of N-[(2-amino-1,3-thiazol-4-yl)methyl]-1-(piperidin-3-ylmethyl)triazole-4-carboxamide?
N-[(2-amino-1,3-thiazol-4-yl)methyl]-1-(piperidin-3-ylmethyl)triazole-4-carboxamide has a molecular weight of 321.41 g/mol, XLogP of 0.25, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-amino-1,3-thiazol-4-yl)methyl]-1-(piperidin-3-ylmethyl)triazole-4-carboxamide is sourced from PubChem (CID 56712616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).