[2-(4-fluoro-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]methyl N-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-8-yl)carbamate

C23H21FN4O3S — CID 89459669

IUPAC[2-(4-fluoro-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]methyl N-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-8-yl)carbamate
SMILESCc1cc(F)ccc1-c1nc(C)c(COC(=O)Nc2ccc3c(c2)nc2n3CCOC2)s1
InChIInChI=1S/C23H21FN4O3S/c1-13-9-15(24)3-5-17(13)22-25-14(2)20(32-22)11-31-23(29)26-16-4-6-19-18(10-16)27-21-12-30-8-7-28(19)21/h3-6,9-10H,7-8,11-12H2,1-2H3,(H,26,29)
InChIKeyJRSALMUWLJASCC-UHFFFAOYSA-N
MW452.51 g/mol
LogP5.19
Rot. Bonds4

About [2-(4-fluoro-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]methyl N-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-8-yl)carbamate

[2-(4-fluoro-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]methyl N-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-8-yl)carbamate (PubChem CID 89459669) has the molecular formula C23H21FN4O3S and a molecular weight of 452.51 g/mol. Its IUPAC name is [2-(4-fluoro-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]methyl N-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-8-yl)carbamate.

Molecular Properties

Compound Name[2-(4-fluoro-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]methyl N-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-8-yl)carbamate
PubChem CID89459669
Molecular FormulaC23H21FN4O3S
Molecular Weight452.51 g/mol
Exact Mass452.13
IUPAC Name[2-(4-fluoro-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]methyl N-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-8-yl)carbamate
SMILESCc1cc(F)ccc1-c1nc(C)c(COC(=O)Nc2ccc3c(c2)nc2n3CCOC2)s1
InChIInChI=1S/C23H21FN4O3S/c1-13-9-15(24)3-5-17(13)22-25-14(2)20(32-22)11-31-23(29)26-16-4-6-19-18(10-16)27-21-12-30-8-7-28(19)21/h3-6,9-10H,7-8,11-12H2,1-2H3,(H,26,29)
InChIKeyJRSALMUWLJASCC-UHFFFAOYSA-N
XLogP5.19
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.51
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-(4-fluoro-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]methyl N-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-8-yl)carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-(4-fluoro-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]methyl N-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-8-yl)carbamate?
The IUPAC name of [2-(4-fluoro-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]methyl N-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-8-yl)carbamate (CID 89459669) is [2-(4-fluoro-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]methyl N-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-8-yl)carbamate.
What is the SMILES notation for [2-(4-fluoro-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]methyl N-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-8-yl)carbamate?
The canonical SMILES for [2-(4-fluoro-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]methyl N-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-8-yl)carbamate is Cc1cc(F)ccc1-c1nc(C)c(COC(=O)Nc2ccc3c(c2)nc2n3CCOC2)s1.
What is the InChIKey of [2-(4-fluoro-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]methyl N-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-8-yl)carbamate?
The InChIKey is JRSALMUWLJASCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4O3S/c1-13-9-15(24)3-5-17(13)22-25-14(2)20(32-22)11-31-23(29)26-16-4-6-19-18(10-16)27-21-12-30-8-7-28(19)21/h3-6,9-10H,7-8,11-12H2,1-2H3,(H,26,29).
What are the key properties of [2-(4-fluoro-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]methyl N-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-8-yl)carbamate?
[2-(4-fluoro-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]methyl N-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-8-yl)carbamate has a molecular weight of 452.51 g/mol, XLogP of 5.19, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluoro-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]methyl N-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-8-yl)carbamate is sourced from PubChem (CID 89459669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).