N-benzyl-4-methyl-2-[5-methyl-1-(4-methylphenyl)triazol-4-yl]-1,3-thiazole-5-carboxamide

C22H21N5OS — CID 53100731

IUPACN-benzyl-4-methyl-2-[5-methyl-1-(4-methylphenyl)triazol-4-yl]-1,3-thiazole-5-carboxamide
SMILESCc1ccc(-n2nnc(-c3nc(C)c(C(=O)NCc4ccccc4)s3)c2C)cc1
InChIInChI=1S/C22H21N5OS/c1-14-9-11-18(12-10-14)27-16(3)19(25-26-27)22-24-15(2)20(29-22)21(28)23-13-17-7-5-4-6-8-17/h4-12H,13H2,1-3H3,(H,23,28)
InChIKeyFXZSPVREUULPPK-UHFFFAOYSA-N
MW403.51 g/mol
LogP4.25
Rot. Bonds5

About N-benzyl-4-methyl-2-[5-methyl-1-(4-methylphenyl)triazol-4-yl]-1,3-thiazole-5-carboxamide

N-benzyl-4-methyl-2-[5-methyl-1-(4-methylphenyl)triazol-4-yl]-1,3-thiazole-5-carboxamide (PubChem CID 53100731) has the molecular formula C22H21N5OS and a molecular weight of 403.51 g/mol. Its IUPAC name is N-benzyl-4-methyl-2-[5-methyl-1-(4-methylphenyl)triazol-4-yl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-benzyl-4-methyl-2-[5-methyl-1-(4-methylphenyl)triazol-4-yl]-1,3-thiazole-5-carboxamide
PubChem CID53100731
Molecular FormulaC22H21N5OS
Molecular Weight403.51 g/mol
Exact Mass403.15
IUPAC NameN-benzyl-4-methyl-2-[5-methyl-1-(4-methylphenyl)triazol-4-yl]-1,3-thiazole-5-carboxamide
SMILESCc1ccc(-n2nnc(-c3nc(C)c(C(=O)NCc4ccccc4)s3)c2C)cc1
InChIInChI=1S/C22H21N5OS/c1-14-9-11-18(12-10-14)27-16(3)19(25-26-27)22-24-15(2)20(29-22)21(28)23-13-17-7-5-4-6-8-17/h4-12H,13H2,1-3H3,(H,23,28)
InChIKeyFXZSPVREUULPPK-UHFFFAOYSA-N
XLogP4.25
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.51
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-methyl-2-[5-methyl-1-(4-methylphenyl)triazol-4-yl]-1,3-thiazole-5-carboxamide?
The IUPAC name of N-benzyl-4-methyl-2-[5-methyl-1-(4-methylphenyl)triazol-4-yl]-1,3-thiazole-5-carboxamide (CID 53100731) is N-benzyl-4-methyl-2-[5-methyl-1-(4-methylphenyl)triazol-4-yl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-benzyl-4-methyl-2-[5-methyl-1-(4-methylphenyl)triazol-4-yl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-benzyl-4-methyl-2-[5-methyl-1-(4-methylphenyl)triazol-4-yl]-1,3-thiazole-5-carboxamide is Cc1ccc(-n2nnc(-c3nc(C)c(C(=O)NCc4ccccc4)s3)c2C)cc1.
What is the InChIKey of N-benzyl-4-methyl-2-[5-methyl-1-(4-methylphenyl)triazol-4-yl]-1,3-thiazole-5-carboxamide?
The InChIKey is FXZSPVREUULPPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5OS/c1-14-9-11-18(12-10-14)27-16(3)19(25-26-27)22-24-15(2)20(29-22)21(28)23-13-17-7-5-4-6-8-17/h4-12H,13H2,1-3H3,(H,23,28).
What are the key properties of N-benzyl-4-methyl-2-[5-methyl-1-(4-methylphenyl)triazol-4-yl]-1,3-thiazole-5-carboxamide?
N-benzyl-4-methyl-2-[5-methyl-1-(4-methylphenyl)triazol-4-yl]-1,3-thiazole-5-carboxamide has a molecular weight of 403.51 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-methyl-2-[5-methyl-1-(4-methylphenyl)triazol-4-yl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 53100731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).