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

C20H18FN5O3S — CID 89469586

IUPAC(1-methylbenzotriazol-5-yl)methyl N-[2-(4-fluoro-2-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]carbamate
SMILESCOc1cc(F)ccc1-c1nc(C)c(NC(=O)OCc2ccc3c(c2)nnn3C)s1
InChIInChI=1S/C20H18FN5O3S/c1-11-18(30-19(22-11)14-6-5-13(21)9-17(14)28-3)23-20(27)29-10-12-4-7-16-15(8-12)24-25-26(16)2/h4-9H,10H2,1-3H3,(H,23,27)
InChIKeyPERBEPNDILQBAI-UHFFFAOYSA-N
MW427.46 g/mol
LogP4.30
Rot. Bonds5

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

(1-methylbenzotriazol-5-yl)methyl N-[2-(4-fluoro-2-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]carbamate (PubChem CID 89469586) has the molecular formula C20H18FN5O3S and a molecular weight of 427.46 g/mol. Its IUPAC name is (1-methylbenzotriazol-5-yl)methyl N-[2-(4-fluoro-2-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]carbamate.

Molecular Properties

Compound Name(1-methylbenzotriazol-5-yl)methyl N-[2-(4-fluoro-2-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]carbamate
PubChem CID89469586
Molecular FormulaC20H18FN5O3S
Molecular Weight427.46 g/mol
Exact Mass427.11
IUPAC Name(1-methylbenzotriazol-5-yl)methyl N-[2-(4-fluoro-2-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]carbamate
SMILESCOc1cc(F)ccc1-c1nc(C)c(NC(=O)OCc2ccc3c(c2)nnn3C)s1
InChIInChI=1S/C20H18FN5O3S/c1-11-18(30-19(22-11)14-6-5-13(21)9-17(14)28-3)23-20(27)29-10-12-4-7-16-15(8-12)24-25-26(16)2/h4-9H,10H2,1-3H3,(H,23,27)
InChIKeyPERBEPNDILQBAI-UHFFFAOYSA-N
XLogP4.30
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (1-methylbenzotriazol-5-yl)methyl N-[2-(4-fluoro-2-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]carbamate?
The IUPAC name of (1-methylbenzotriazol-5-yl)methyl N-[2-(4-fluoro-2-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]carbamate (CID 89469586) is (1-methylbenzotriazol-5-yl)methyl N-[2-(4-fluoro-2-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]carbamate.
What is the SMILES notation for (1-methylbenzotriazol-5-yl)methyl N-[2-(4-fluoro-2-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]carbamate?
The canonical SMILES for (1-methylbenzotriazol-5-yl)methyl N-[2-(4-fluoro-2-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]carbamate is COc1cc(F)ccc1-c1nc(C)c(NC(=O)OCc2ccc3c(c2)nnn3C)s1.
What is the InChIKey of (1-methylbenzotriazol-5-yl)methyl N-[2-(4-fluoro-2-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]carbamate?
The InChIKey is PERBEPNDILQBAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN5O3S/c1-11-18(30-19(22-11)14-6-5-13(21)9-17(14)28-3)23-20(27)29-10-12-4-7-16-15(8-12)24-25-26(16)2/h4-9H,10H2,1-3H3,(H,23,27).
What are the key properties of (1-methylbenzotriazol-5-yl)methyl N-[2-(4-fluoro-2-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]carbamate?
(1-methylbenzotriazol-5-yl)methyl N-[2-(4-fluoro-2-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]carbamate has a molecular weight of 427.46 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylbenzotriazol-5-yl)methyl N-[2-(4-fluoro-2-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]carbamate is sourced from PubChem (CID 89469586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).