N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-(2-morpholin-4-ylethyl)triazole-4-carboxamide

C15H22N6O2S — CID 28737024

IUPACN-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-(2-morpholin-4-ylethyl)triazole-4-carboxamide
SMILESCc1nc(CNC(=O)c2cn(CCN3CCOCC3)nn2)sc1C
InChIInChI=1S/C15H22N6O2S/c1-11-12(2)24-14(17-11)9-16-15(22)13-10-21(19-18-13)4-3-20-5-7-23-8-6-20/h10H,3-9H2,1-2H3,(H,16,22)
InChIKeyZPINJOBZKSOMPC-UHFFFAOYSA-N
MW350.45 g/mol
LogP0.61
Rot. Bonds6

About N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-(2-morpholin-4-ylethyl)triazole-4-carboxamide

N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-(2-morpholin-4-ylethyl)triazole-4-carboxamide (PubChem CID 28737024) has the molecular formula C15H22N6O2S and a molecular weight of 350.45 g/mol. Its IUPAC name is N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-(2-morpholin-4-ylethyl)triazole-4-carboxamide.

Molecular Properties

Compound NameN-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-(2-morpholin-4-ylethyl)triazole-4-carboxamide
PubChem CID28737024
Molecular FormulaC15H22N6O2S
Molecular Weight350.45 g/mol
Exact Mass350.15
IUPAC NameN-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-(2-morpholin-4-ylethyl)triazole-4-carboxamide
SMILESCc1nc(CNC(=O)c2cn(CCN3CCOCC3)nn2)sc1C
InChIInChI=1S/C15H22N6O2S/c1-11-12(2)24-14(17-11)9-16-15(22)13-10-21(19-18-13)4-3-20-5-7-23-8-6-20/h10H,3-9H2,1-2H3,(H,16,22)
InChIKeyZPINJOBZKSOMPC-UHFFFAOYSA-N
XLogP0.61
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.45
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-(2-morpholin-4-ylethyl)triazole-4-carboxamide?
The IUPAC name of N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-(2-morpholin-4-ylethyl)triazole-4-carboxamide (CID 28737024) is N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-(2-morpholin-4-ylethyl)triazole-4-carboxamide.
What is the SMILES notation for N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-(2-morpholin-4-ylethyl)triazole-4-carboxamide?
The canonical SMILES for N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-(2-morpholin-4-ylethyl)triazole-4-carboxamide is Cc1nc(CNC(=O)c2cn(CCN3CCOCC3)nn2)sc1C.
What is the InChIKey of N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-(2-morpholin-4-ylethyl)triazole-4-carboxamide?
The InChIKey is ZPINJOBZKSOMPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N6O2S/c1-11-12(2)24-14(17-11)9-16-15(22)13-10-21(19-18-13)4-3-20-5-7-23-8-6-20/h10H,3-9H2,1-2H3,(H,16,22).
What are the key properties of N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-(2-morpholin-4-ylethyl)triazole-4-carboxamide?
N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-(2-morpholin-4-ylethyl)triazole-4-carboxamide has a molecular weight of 350.45 g/mol, XLogP of 0.61, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-(2-morpholin-4-ylethyl)triazole-4-carboxamide is sourced from PubChem (CID 28737024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).