2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-6-ylmethyl N-[2-(4-fluoro-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]carbamate

C23H21FN4O2S — CID 89469572

IUPAC2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-6-ylmethyl N-[2-(4-fluoro-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]carbamate
SMILESCc1cc(F)ccc1-c1nc(C)c(NC(=O)OCc2ccc3c(c2)nc2n3CCC2)s1
InChIInChI=1S/C23H21FN4O2S/c1-13-10-16(24)6-7-17(13)22-25-14(2)21(31-22)27-23(29)30-12-15-5-8-19-18(11-15)26-20-4-3-9-28(19)20/h5-8,10-11H,3-4,9,12H2,1-2H3,(H,27,29)
InChIKeyLNJCUZPDRRWIEF-UHFFFAOYSA-N
MW436.51 g/mol
LogP5.61
Rot. Bonds4

About 2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-6-ylmethyl N-[2-(4-fluoro-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]carbamate

2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-6-ylmethyl N-[2-(4-fluoro-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]carbamate (PubChem CID 89469572) has the molecular formula C23H21FN4O2S and a molecular weight of 436.51 g/mol. Its IUPAC name is 2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-6-ylmethyl N-[2-(4-fluoro-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]carbamate.

Molecular Properties

Compound Name2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-6-ylmethyl N-[2-(4-fluoro-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]carbamate
PubChem CID89469572
Molecular FormulaC23H21FN4O2S
Molecular Weight436.51 g/mol
Exact Mass436.14
IUPAC Name2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-6-ylmethyl N-[2-(4-fluoro-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]carbamate
SMILESCc1cc(F)ccc1-c1nc(C)c(NC(=O)OCc2ccc3c(c2)nc2n3CCC2)s1
InChIInChI=1S/C23H21FN4O2S/c1-13-10-16(24)6-7-17(13)22-25-14(2)21(31-22)27-23(29)30-12-15-5-8-19-18(11-15)26-20-4-3-9-28(19)20/h5-8,10-11H,3-4,9,12H2,1-2H3,(H,27,29)
InChIKeyLNJCUZPDRRWIEF-UHFFFAOYSA-N
XLogP5.61
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.51
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-6-ylmethyl N-[2-(4-fluoro-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]carbamate?
The IUPAC name of 2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-6-ylmethyl N-[2-(4-fluoro-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]carbamate (CID 89469572) is 2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-6-ylmethyl N-[2-(4-fluoro-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]carbamate.
What is the SMILES notation for 2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-6-ylmethyl N-[2-(4-fluoro-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]carbamate?
The canonical SMILES for 2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-6-ylmethyl N-[2-(4-fluoro-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]carbamate is Cc1cc(F)ccc1-c1nc(C)c(NC(=O)OCc2ccc3c(c2)nc2n3CCC2)s1.
What is the InChIKey of 2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-6-ylmethyl N-[2-(4-fluoro-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]carbamate?
The InChIKey is LNJCUZPDRRWIEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4O2S/c1-13-10-16(24)6-7-17(13)22-25-14(2)21(31-22)27-23(29)30-12-15-5-8-19-18(11-15)26-20-4-3-9-28(19)20/h5-8,10-11H,3-4,9,12H2,1-2H3,(H,27,29).
What are the key properties of 2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-6-ylmethyl N-[2-(4-fluoro-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]carbamate?
2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-6-ylmethyl N-[2-(4-fluoro-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]carbamate has a molecular weight of 436.51 g/mol, XLogP of 5.61, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-6-ylmethyl N-[2-(4-fluoro-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]carbamate is sourced from PubChem (CID 89469572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).