(1-methylbenzotriazol-5-yl)methyl N-[2-(2,4-dimethylphenyl)-4-methyl-1,3-thiazol-5-yl]carbamate

C21H21N5O2S — CID 89469505

IUPAC(1-methylbenzotriazol-5-yl)methyl N-[2-(2,4-dimethylphenyl)-4-methyl-1,3-thiazol-5-yl]carbamate
SMILESCc1ccc(-c2nc(C)c(NC(=O)OCc3ccc4c(c3)nnn4C)s2)c(C)c1
InChIInChI=1S/C21H21N5O2S/c1-12-5-7-16(13(2)9-12)20-22-14(3)19(29-20)23-21(27)28-11-15-6-8-18-17(10-15)24-25-26(18)4/h5-10H,11H2,1-4H3,(H,23,27)
InChIKeyILGOYPBDVFLSDW-UHFFFAOYSA-N
MW407.50 g/mol
LogP4.77
Rot. Bonds4

About (1-methylbenzotriazol-5-yl)methyl N-[2-(2,4-dimethylphenyl)-4-methyl-1,3-thiazol-5-yl]carbamate

(1-methylbenzotriazol-5-yl)methyl N-[2-(2,4-dimethylphenyl)-4-methyl-1,3-thiazol-5-yl]carbamate (PubChem CID 89469505) has the molecular formula C21H21N5O2S and a molecular weight of 407.50 g/mol. Its IUPAC name is (1-methylbenzotriazol-5-yl)methyl N-[2-(2,4-dimethylphenyl)-4-methyl-1,3-thiazol-5-yl]carbamate.

Molecular Properties

Compound Name(1-methylbenzotriazol-5-yl)methyl N-[2-(2,4-dimethylphenyl)-4-methyl-1,3-thiazol-5-yl]carbamate
PubChem CID89469505
Molecular FormulaC21H21N5O2S
Molecular Weight407.50 g/mol
Exact Mass407.14
IUPAC Name(1-methylbenzotriazol-5-yl)methyl N-[2-(2,4-dimethylphenyl)-4-methyl-1,3-thiazol-5-yl]carbamate
SMILESCc1ccc(-c2nc(C)c(NC(=O)OCc3ccc4c(c3)nnn4C)s2)c(C)c1
InChIInChI=1S/C21H21N5O2S/c1-12-5-7-16(13(2)9-12)20-22-14(3)19(29-20)23-21(27)28-11-15-6-8-18-17(10-15)24-25-26(18)4/h5-10H,11H2,1-4H3,(H,23,27)
InChIKeyILGOYPBDVFLSDW-UHFFFAOYSA-N
XLogP4.77
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (1-methylbenzotriazol-5-yl)methyl N-[2-(2,4-dimethylphenyl)-4-methyl-1,3-thiazol-5-yl]carbamate?
The IUPAC name of (1-methylbenzotriazol-5-yl)methyl N-[2-(2,4-dimethylphenyl)-4-methyl-1,3-thiazol-5-yl]carbamate (CID 89469505) is (1-methylbenzotriazol-5-yl)methyl N-[2-(2,4-dimethylphenyl)-4-methyl-1,3-thiazol-5-yl]carbamate.
What is the SMILES notation for (1-methylbenzotriazol-5-yl)methyl N-[2-(2,4-dimethylphenyl)-4-methyl-1,3-thiazol-5-yl]carbamate?
The canonical SMILES for (1-methylbenzotriazol-5-yl)methyl N-[2-(2,4-dimethylphenyl)-4-methyl-1,3-thiazol-5-yl]carbamate is Cc1ccc(-c2nc(C)c(NC(=O)OCc3ccc4c(c3)nnn4C)s2)c(C)c1.
What is the InChIKey of (1-methylbenzotriazol-5-yl)methyl N-[2-(2,4-dimethylphenyl)-4-methyl-1,3-thiazol-5-yl]carbamate?
The InChIKey is ILGOYPBDVFLSDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O2S/c1-12-5-7-16(13(2)9-12)20-22-14(3)19(29-20)23-21(27)28-11-15-6-8-18-17(10-15)24-25-26(18)4/h5-10H,11H2,1-4H3,(H,23,27).
What are the key properties of (1-methylbenzotriazol-5-yl)methyl N-[2-(2,4-dimethylphenyl)-4-methyl-1,3-thiazol-5-yl]carbamate?
(1-methylbenzotriazol-5-yl)methyl N-[2-(2,4-dimethylphenyl)-4-methyl-1,3-thiazol-5-yl]carbamate has a molecular weight of 407.50 g/mol, XLogP of 4.77, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylbenzotriazol-5-yl)methyl N-[2-(2,4-dimethylphenyl)-4-methyl-1,3-thiazol-5-yl]carbamate is sourced from PubChem (CID 89469505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).