N-(1,3-benzothiazol-2-yl)-1-(1,3-benzoxazol-2-yl)-N-(3-fluoro-4-methylphenyl)piperidine-4-carboxamide

C27H23FN4O2S — CID 16600645

IUPACN-(1,3-benzothiazol-2-yl)-1-(1,3-benzoxazol-2-yl)-N-(3-fluoro-4-methylphenyl)piperidine-4-carboxamide
SMILESCc1ccc(N(C(=O)C2CCN(c3nc4ccccc4o3)CC2)c2nc3ccccc3s2)cc1F
InChIInChI=1S/C27H23FN4O2S/c1-17-10-11-19(16-20(17)28)32(27-30-22-7-3-5-9-24(22)35-27)25(33)18-12-14-31(15-13-18)26-29-21-6-2-4-8-23(21)34-26/h2-11,16,18H,12-15H2,1H3
InChIKeyLCEWTLNSIUBDTP-UHFFFAOYSA-N
MW486.57 g/mol
LogP6.47
Rot. Bonds4

About N-(1,3-benzothiazol-2-yl)-1-(1,3-benzoxazol-2-yl)-N-(3-fluoro-4-methylphenyl)piperidine-4-carboxamide

N-(1,3-benzothiazol-2-yl)-1-(1,3-benzoxazol-2-yl)-N-(3-fluoro-4-methylphenyl)piperidine-4-carboxamide (PubChem CID 16600645) has the molecular formula C27H23FN4O2S and a molecular weight of 486.57 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-1-(1,3-benzoxazol-2-yl)-N-(3-fluoro-4-methylphenyl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-1-(1,3-benzoxazol-2-yl)-N-(3-fluoro-4-methylphenyl)piperidine-4-carboxamide
PubChem CID16600645
Molecular FormulaC27H23FN4O2S
Molecular Weight486.57 g/mol
Exact Mass486.15
IUPAC NameN-(1,3-benzothiazol-2-yl)-1-(1,3-benzoxazol-2-yl)-N-(3-fluoro-4-methylphenyl)piperidine-4-carboxamide
SMILESCc1ccc(N(C(=O)C2CCN(c3nc4ccccc4o3)CC2)c2nc3ccccc3s2)cc1F
InChIInChI=1S/C27H23FN4O2S/c1-17-10-11-19(16-20(17)28)32(27-30-22-7-3-5-9-24(22)35-27)25(33)18-12-14-31(15-13-18)26-29-21-6-2-4-8-23(21)34-26/h2-11,16,18H,12-15H2,1H3
InChIKeyLCEWTLNSIUBDTP-UHFFFAOYSA-N
XLogP6.47
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.57
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-1-(1,3-benzoxazol-2-yl)-N-(3-fluoro-4-methylphenyl)piperidine-4-carboxamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-1-(1,3-benzoxazol-2-yl)-N-(3-fluoro-4-methylphenyl)piperidine-4-carboxamide (CID 16600645) is N-(1,3-benzothiazol-2-yl)-1-(1,3-benzoxazol-2-yl)-N-(3-fluoro-4-methylphenyl)piperidine-4-carboxamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-1-(1,3-benzoxazol-2-yl)-N-(3-fluoro-4-methylphenyl)piperidine-4-carboxamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-1-(1,3-benzoxazol-2-yl)-N-(3-fluoro-4-methylphenyl)piperidine-4-carboxamide is Cc1ccc(N(C(=O)C2CCN(c3nc4ccccc4o3)CC2)c2nc3ccccc3s2)cc1F.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-1-(1,3-benzoxazol-2-yl)-N-(3-fluoro-4-methylphenyl)piperidine-4-carboxamide?
The InChIKey is LCEWTLNSIUBDTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN4O2S/c1-17-10-11-19(16-20(17)28)32(27-30-22-7-3-5-9-24(22)35-27)25(33)18-12-14-31(15-13-18)26-29-21-6-2-4-8-23(21)34-26/h2-11,16,18H,12-15H2,1H3.
What are the key properties of N-(1,3-benzothiazol-2-yl)-1-(1,3-benzoxazol-2-yl)-N-(3-fluoro-4-methylphenyl)piperidine-4-carboxamide?
N-(1,3-benzothiazol-2-yl)-1-(1,3-benzoxazol-2-yl)-N-(3-fluoro-4-methylphenyl)piperidine-4-carboxamide has a molecular weight of 486.57 g/mol, XLogP of 6.47, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-1-(1,3-benzoxazol-2-yl)-N-(3-fluoro-4-methylphenyl)piperidine-4-carboxamide is sourced from PubChem (CID 16600645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).