1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propan-2-yl N-(1,3-benzothiazol-6-yl)carbamate

C23H23FN4O3S — CID 54307811

IUPAC1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propan-2-yl N-(1,3-benzothiazol-6-yl)carbamate
SMILESCC(CN1CCC(c2noc3cc(F)ccc23)CC1)OC(=O)Nc1ccc2ncsc2c1
InChIInChI=1S/C23H23FN4O3S/c1-14(30-23(29)26-17-3-5-19-21(11-17)32-13-25-19)12-28-8-6-15(7-9-28)22-18-4-2-16(24)10-20(18)31-27-22/h2-5,10-11,13-15H,6-9,12H2,1H3,(H,26,29)
InChIKeySITPGDSZPGGGQX-UHFFFAOYSA-N
MW454.53 g/mol
LogP5.39
Rot. Bonds5

About 1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propan-2-yl N-(1,3-benzothiazol-6-yl)carbamate

1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propan-2-yl N-(1,3-benzothiazol-6-yl)carbamate (PubChem CID 54307811) has the molecular formula C23H23FN4O3S and a molecular weight of 454.53 g/mol. Its IUPAC name is 1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propan-2-yl N-(1,3-benzothiazol-6-yl)carbamate.

Molecular Properties

Compound Name1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propan-2-yl N-(1,3-benzothiazol-6-yl)carbamate
PubChem CID54307811
Molecular FormulaC23H23FN4O3S
Molecular Weight454.53 g/mol
Exact Mass454.15
IUPAC Name1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propan-2-yl N-(1,3-benzothiazol-6-yl)carbamate
SMILESCC(CN1CCC(c2noc3cc(F)ccc23)CC1)OC(=O)Nc1ccc2ncsc2c1
InChIInChI=1S/C23H23FN4O3S/c1-14(30-23(29)26-17-3-5-19-21(11-17)32-13-25-19)12-28-8-6-15(7-9-28)22-18-4-2-16(24)10-20(18)31-27-22/h2-5,10-11,13-15H,6-9,12H2,1H3,(H,26,29)
InChIKeySITPGDSZPGGGQX-UHFFFAOYSA-N
XLogP5.39
TPSA80.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.53
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propan-2-yl N-(1,3-benzothiazol-6-yl)carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propan-2-yl N-(1,3-benzothiazol-6-yl)carbamate?
The IUPAC name of 1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propan-2-yl N-(1,3-benzothiazol-6-yl)carbamate (CID 54307811) is 1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propan-2-yl N-(1,3-benzothiazol-6-yl)carbamate.
What is the SMILES notation for 1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propan-2-yl N-(1,3-benzothiazol-6-yl)carbamate?
The canonical SMILES for 1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propan-2-yl N-(1,3-benzothiazol-6-yl)carbamate is CC(CN1CCC(c2noc3cc(F)ccc23)CC1)OC(=O)Nc1ccc2ncsc2c1.
What is the InChIKey of 1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propan-2-yl N-(1,3-benzothiazol-6-yl)carbamate?
The InChIKey is SITPGDSZPGGGQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4O3S/c1-14(30-23(29)26-17-3-5-19-21(11-17)32-13-25-19)12-28-8-6-15(7-9-28)22-18-4-2-16(24)10-20(18)31-27-22/h2-5,10-11,13-15H,6-9,12H2,1H3,(H,26,29).
What are the key properties of 1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propan-2-yl N-(1,3-benzothiazol-6-yl)carbamate?
1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propan-2-yl N-(1,3-benzothiazol-6-yl)carbamate has a molecular weight of 454.53 g/mol, XLogP of 5.39, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propan-2-yl N-(1,3-benzothiazol-6-yl)carbamate is sourced from PubChem (CID 54307811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).