N-[2-[4-[benzyl(methyl)carbamoyl]triazol-1-yl]ethyl]-2-methyl-1,3-thiazole-4-carboxamide

C18H20N6O2S — CID 42344752

IUPACN-[2-[4-[benzyl(methyl)carbamoyl]triazol-1-yl]ethyl]-2-methyl-1,3-thiazole-4-carboxamide
SMILESCc1nc(C(=O)NCCn2cc(C(=O)N(C)Cc3ccccc3)nn2)cs1
InChIInChI=1S/C18H20N6O2S/c1-13-20-16(12-27-13)17(25)19-8-9-24-11-15(21-22-24)18(26)23(2)10-14-6-4-3-5-7-14/h3-7,11-12H,8-10H2,1-2H3,(H,19,25)
InChIKeyRBCWVGFSPHLXJL-UHFFFAOYSA-N
MW384.47 g/mol
LogP1.75
Rot. Bonds7

About N-[2-[4-[benzyl(methyl)carbamoyl]triazol-1-yl]ethyl]-2-methyl-1,3-thiazole-4-carboxamide

N-[2-[4-[benzyl(methyl)carbamoyl]triazol-1-yl]ethyl]-2-methyl-1,3-thiazole-4-carboxamide (PubChem CID 42344752) has the molecular formula C18H20N6O2S and a molecular weight of 384.47 g/mol. Its IUPAC name is N-[2-[4-[benzyl(methyl)carbamoyl]triazol-1-yl]ethyl]-2-methyl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-[4-[benzyl(methyl)carbamoyl]triazol-1-yl]ethyl]-2-methyl-1,3-thiazole-4-carboxamide
PubChem CID42344752
Molecular FormulaC18H20N6O2S
Molecular Weight384.47 g/mol
Exact Mass384.14
IUPAC NameN-[2-[4-[benzyl(methyl)carbamoyl]triazol-1-yl]ethyl]-2-methyl-1,3-thiazole-4-carboxamide
SMILESCc1nc(C(=O)NCCn2cc(C(=O)N(C)Cc3ccccc3)nn2)cs1
InChIInChI=1S/C18H20N6O2S/c1-13-20-16(12-27-13)17(25)19-8-9-24-11-15(21-22-24)18(26)23(2)10-14-6-4-3-5-7-14/h3-7,11-12H,8-10H2,1-2H3,(H,19,25)
InChIKeyRBCWVGFSPHLXJL-UHFFFAOYSA-N
XLogP1.75
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.47
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[benzyl(methyl)carbamoyl]triazol-1-yl]ethyl]-2-methyl-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[2-[4-[benzyl(methyl)carbamoyl]triazol-1-yl]ethyl]-2-methyl-1,3-thiazole-4-carboxamide (CID 42344752) is N-[2-[4-[benzyl(methyl)carbamoyl]triazol-1-yl]ethyl]-2-methyl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[2-[4-[benzyl(methyl)carbamoyl]triazol-1-yl]ethyl]-2-methyl-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[2-[4-[benzyl(methyl)carbamoyl]triazol-1-yl]ethyl]-2-methyl-1,3-thiazole-4-carboxamide is Cc1nc(C(=O)NCCn2cc(C(=O)N(C)Cc3ccccc3)nn2)cs1.
What is the InChIKey of N-[2-[4-[benzyl(methyl)carbamoyl]triazol-1-yl]ethyl]-2-methyl-1,3-thiazole-4-carboxamide?
The InChIKey is RBCWVGFSPHLXJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O2S/c1-13-20-16(12-27-13)17(25)19-8-9-24-11-15(21-22-24)18(26)23(2)10-14-6-4-3-5-7-14/h3-7,11-12H,8-10H2,1-2H3,(H,19,25).
What are the key properties of N-[2-[4-[benzyl(methyl)carbamoyl]triazol-1-yl]ethyl]-2-methyl-1,3-thiazole-4-carboxamide?
N-[2-[4-[benzyl(methyl)carbamoyl]triazol-1-yl]ethyl]-2-methyl-1,3-thiazole-4-carboxamide has a molecular weight of 384.47 g/mol, XLogP of 1.75, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[benzyl(methyl)carbamoyl]triazol-1-yl]ethyl]-2-methyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 42344752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).