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

C23H23FN4O3S — CID 89469574

IUPAC(1-propan-2-ylbenzimidazol-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)ncn3C(C)C)s1
InChIInChI=1S/C23H23FN4O3S/c1-13(2)28-12-25-18-9-15(5-8-19(18)28)11-31-23(29)27-21-14(3)26-22(32-21)17-7-6-16(24)10-20(17)30-4/h5-10,12-13H,11H2,1-4H3,(H,27,29)
InChIKeyHSABXOVWHBSSPK-UHFFFAOYSA-N
MW454.53 g/mol
LogP5.95
Rot. Bonds6

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

(1-propan-2-ylbenzimidazol-5-yl)methyl N-[2-(4-fluoro-2-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]carbamate (PubChem CID 89469574) has the molecular formula C23H23FN4O3S and a molecular weight of 454.53 g/mol. Its IUPAC name is (1-propan-2-ylbenzimidazol-5-yl)methyl N-[2-(4-fluoro-2-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]carbamate.

Molecular Properties

Compound Name(1-propan-2-ylbenzimidazol-5-yl)methyl N-[2-(4-fluoro-2-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]carbamate
PubChem CID89469574
Molecular FormulaC23H23FN4O3S
Molecular Weight454.53 g/mol
Exact Mass454.15
IUPAC Name(1-propan-2-ylbenzimidazol-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)ncn3C(C)C)s1
InChIInChI=1S/C23H23FN4O3S/c1-13(2)28-12-25-18-9-15(5-8-19(18)28)11-31-23(29)27-21-14(3)26-22(32-21)17-7-6-16(24)10-20(17)30-4/h5-10,12-13H,11H2,1-4H3,(H,27,29)
InChIKeyHSABXOVWHBSSPK-UHFFFAOYSA-N
XLogP5.95
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.53
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (1-propan-2-ylbenzimidazol-5-yl)methyl N-[2-(4-fluoro-2-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]carbamate?
The IUPAC name of (1-propan-2-ylbenzimidazol-5-yl)methyl N-[2-(4-fluoro-2-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]carbamate (CID 89469574) is (1-propan-2-ylbenzimidazol-5-yl)methyl N-[2-(4-fluoro-2-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]carbamate.
What is the SMILES notation for (1-propan-2-ylbenzimidazol-5-yl)methyl N-[2-(4-fluoro-2-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]carbamate?
The canonical SMILES for (1-propan-2-ylbenzimidazol-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)ncn3C(C)C)s1.
What is the InChIKey of (1-propan-2-ylbenzimidazol-5-yl)methyl N-[2-(4-fluoro-2-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]carbamate?
The InChIKey is HSABXOVWHBSSPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4O3S/c1-13(2)28-12-25-18-9-15(5-8-19(18)28)11-31-23(29)27-21-14(3)26-22(32-21)17-7-6-16(24)10-20(17)30-4/h5-10,12-13H,11H2,1-4H3,(H,27,29).
What are the key properties of (1-propan-2-ylbenzimidazol-5-yl)methyl N-[2-(4-fluoro-2-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]carbamate?
(1-propan-2-ylbenzimidazol-5-yl)methyl N-[2-(4-fluoro-2-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]carbamate has a molecular weight of 454.53 g/mol, XLogP of 5.95, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-propan-2-ylbenzimidazol-5-yl)methyl N-[2-(4-fluoro-2-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]carbamate is sourced from PubChem (CID 89469574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).