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

C24H25FN4O3S — CID 10576248

IUPAC3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl N-(1,3-benzothiazol-6-yl)-N-methylcarbamate
SMILESCN(C(=O)OCCCN1CCC(c2noc3cc(F)ccc23)CC1)c1ccc2ncsc2c1
InChIInChI=1S/C24H25FN4O3S/c1-28(18-4-6-20-22(14-18)33-15-26-20)24(30)31-12-2-9-29-10-7-16(8-11-29)23-19-5-3-17(25)13-21(19)32-27-23/h3-6,13-16H,2,7-12H2,1H3
InChIKeyOPXICVHTILYXGD-UHFFFAOYSA-N
MW468.55 g/mol
LogP5.42
Rot. Bonds6

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

3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl N-(1,3-benzothiazol-6-yl)-N-methylcarbamate (PubChem CID 10576248) has the molecular formula C24H25FN4O3S and a molecular weight of 468.55 g/mol. Its IUPAC name is 3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl N-(1,3-benzothiazol-6-yl)-N-methylcarbamate.

Molecular Properties

Compound Name3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl N-(1,3-benzothiazol-6-yl)-N-methylcarbamate
PubChem CID10576248
Molecular FormulaC24H25FN4O3S
Molecular Weight468.55 g/mol
Exact Mass468.16
IUPAC Name3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl N-(1,3-benzothiazol-6-yl)-N-methylcarbamate
SMILESCN(C(=O)OCCCN1CCC(c2noc3cc(F)ccc23)CC1)c1ccc2ncsc2c1
InChIInChI=1S/C24H25FN4O3S/c1-28(18-4-6-20-22(14-18)33-15-26-20)24(30)31-12-2-9-29-10-7-16(8-11-29)23-19-5-3-17(25)13-21(19)32-27-23/h3-6,13-16H,2,7-12H2,1H3
InChIKeyOPXICVHTILYXGD-UHFFFAOYSA-N
XLogP5.42
TPSA71.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.55
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl N-(1,3-benzothiazol-6-yl)-N-methylcarbamate?
The IUPAC name of 3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl N-(1,3-benzothiazol-6-yl)-N-methylcarbamate (CID 10576248) is 3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl N-(1,3-benzothiazol-6-yl)-N-methylcarbamate.
What is the SMILES notation for 3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl N-(1,3-benzothiazol-6-yl)-N-methylcarbamate?
The canonical SMILES for 3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl N-(1,3-benzothiazol-6-yl)-N-methylcarbamate is CN(C(=O)OCCCN1CCC(c2noc3cc(F)ccc23)CC1)c1ccc2ncsc2c1.
What is the InChIKey of 3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl N-(1,3-benzothiazol-6-yl)-N-methylcarbamate?
The InChIKey is OPXICVHTILYXGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN4O3S/c1-28(18-4-6-20-22(14-18)33-15-26-20)24(30)31-12-2-9-29-10-7-16(8-11-29)23-19-5-3-17(25)13-21(19)32-27-23/h3-6,13-16H,2,7-12H2,1H3.
What are the key properties of 3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl N-(1,3-benzothiazol-6-yl)-N-methylcarbamate?
3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl N-(1,3-benzothiazol-6-yl)-N-methylcarbamate has a molecular weight of 468.55 g/mol, XLogP of 5.42, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl N-(1,3-benzothiazol-6-yl)-N-methylcarbamate is sourced from PubChem (CID 10576248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).