N-benzyl-2-(4-benzyltriazol-1-yl)-4-methyl-1,3-thiazole-5-carboxamide

C21H19N5OS — CID 24957857

IUPACN-benzyl-2-(4-benzyltriazol-1-yl)-4-methyl-1,3-thiazole-5-carboxamide
SMILESCc1nc(-n2cc(Cc3ccccc3)nn2)sc1C(=O)NCc1ccccc1
InChIInChI=1S/C21H19N5OS/c1-15-19(20(27)22-13-17-10-6-3-7-11-17)28-21(23-15)26-14-18(24-25-26)12-16-8-4-2-5-9-16/h2-11,14H,12-13H2,1H3,(H,22,27)
InChIKeyFCNRROILAPCDRL-UHFFFAOYSA-N
MW389.48 g/mol
LogP3.55
Rot. Bonds6

About N-benzyl-2-(4-benzyltriazol-1-yl)-4-methyl-1,3-thiazole-5-carboxamide

N-benzyl-2-(4-benzyltriazol-1-yl)-4-methyl-1,3-thiazole-5-carboxamide (PubChem CID 24957857) has the molecular formula C21H19N5OS and a molecular weight of 389.48 g/mol. Its IUPAC name is N-benzyl-2-(4-benzyltriazol-1-yl)-4-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-benzyl-2-(4-benzyltriazol-1-yl)-4-methyl-1,3-thiazole-5-carboxamide
PubChem CID24957857
Molecular FormulaC21H19N5OS
Molecular Weight389.48 g/mol
Exact Mass389.13
IUPAC NameN-benzyl-2-(4-benzyltriazol-1-yl)-4-methyl-1,3-thiazole-5-carboxamide
SMILESCc1nc(-n2cc(Cc3ccccc3)nn2)sc1C(=O)NCc1ccccc1
InChIInChI=1S/C21H19N5OS/c1-15-19(20(27)22-13-17-10-6-3-7-11-17)28-21(23-15)26-14-18(24-25-26)12-16-8-4-2-5-9-16/h2-11,14H,12-13H2,1H3,(H,22,27)
InChIKeyFCNRROILAPCDRL-UHFFFAOYSA-N
XLogP3.55
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(4-benzyltriazol-1-yl)-4-methyl-1,3-thiazole-5-carboxamide?
The IUPAC name of N-benzyl-2-(4-benzyltriazol-1-yl)-4-methyl-1,3-thiazole-5-carboxamide (CID 24957857) is N-benzyl-2-(4-benzyltriazol-1-yl)-4-methyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-benzyl-2-(4-benzyltriazol-1-yl)-4-methyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-benzyl-2-(4-benzyltriazol-1-yl)-4-methyl-1,3-thiazole-5-carboxamide is Cc1nc(-n2cc(Cc3ccccc3)nn2)sc1C(=O)NCc1ccccc1.
What is the InChIKey of N-benzyl-2-(4-benzyltriazol-1-yl)-4-methyl-1,3-thiazole-5-carboxamide?
The InChIKey is FCNRROILAPCDRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5OS/c1-15-19(20(27)22-13-17-10-6-3-7-11-17)28-21(23-15)26-14-18(24-25-26)12-16-8-4-2-5-9-16/h2-11,14H,12-13H2,1H3,(H,22,27).
What are the key properties of N-benzyl-2-(4-benzyltriazol-1-yl)-4-methyl-1,3-thiazole-5-carboxamide?
N-benzyl-2-(4-benzyltriazol-1-yl)-4-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 389.48 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(4-benzyltriazol-1-yl)-4-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 24957857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).