N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonyl-N-(oxolan-2-ylmethyl)piperidine-3-carboxamide

C26H30FN3O4S2 — CID 16862765

IUPACN-(5,6-dimethyl-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonyl-N-(oxolan-2-ylmethyl)piperidine-3-carboxamide
SMILESCc1cc2nc(N(CC3CCCO3)C(=O)C3CCCN(S(=O)(=O)c4ccc(F)cc4)C3)sc2cc1C
InChIInChI=1S/C26H30FN3O4S2/c1-17-13-23-24(14-18(17)2)35-26(28-23)30(16-21-6-4-12-34-21)25(31)19-5-3-11-29(15-19)36(32,33)22-9-7-20(27)8-10-22/h7-10,13-14,19,21H,3-6,11-12,15-16H2,1-2H3
InChIKeyBHBQJONZWXHFDU-UHFFFAOYSA-N
MW531.68 g/mol
LogP4.67
Rot. Bonds6

About N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonyl-N-(oxolan-2-ylmethyl)piperidine-3-carboxamide

N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonyl-N-(oxolan-2-ylmethyl)piperidine-3-carboxamide (PubChem CID 16862765) has the molecular formula C26H30FN3O4S2 and a molecular weight of 531.68 g/mol. Its IUPAC name is N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonyl-N-(oxolan-2-ylmethyl)piperidine-3-carboxamide.

Molecular Properties

Compound NameN-(5,6-dimethyl-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonyl-N-(oxolan-2-ylmethyl)piperidine-3-carboxamide
PubChem CID16862765
Molecular FormulaC26H30FN3O4S2
Molecular Weight531.68 g/mol
Exact Mass531.17
IUPAC NameN-(5,6-dimethyl-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonyl-N-(oxolan-2-ylmethyl)piperidine-3-carboxamide
SMILESCc1cc2nc(N(CC3CCCO3)C(=O)C3CCCN(S(=O)(=O)c4ccc(F)cc4)C3)sc2cc1C
InChIInChI=1S/C26H30FN3O4S2/c1-17-13-23-24(14-18(17)2)35-26(28-23)30(16-21-6-4-12-34-21)25(31)19-5-3-11-29(15-19)36(32,33)22-9-7-20(27)8-10-22/h7-10,13-14,19,21H,3-6,11-12,15-16H2,1-2H3
InChIKeyBHBQJONZWXHFDU-UHFFFAOYSA-N
XLogP4.67
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.68
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(6-chloro-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonyl-N-(oxolan-2-ylmethyl)piperidine-3-carboxamide
CID 16862692
N-(6-ethyl-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonyl-N-(oxolan-2-ylmethyl)piperidine-3-carboxamide
CID 16862712
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)sulfonyl-N-(oxolan-2-ylmethyl)piperidine-3-carboxamide
CID 16863594
1-(benzenesulfonyl)-N-benzyl-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
CID 16862602
N-benzyl-1-(4-fluorophenyl)sulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
CID 16862578
1-(4-chlorophenyl)sulfonyl-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)pyrrolidine-2-carboxamide
CID 16925229
(2R)-N-(1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonyl-N-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2-carboxamide
CID 51451929
N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 16863665
N-benzyl-N-(6-ethyl-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 16862580
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonyl-N-(oxolan-2-ylmethyl)pyrrolidine-2-carboxamide
CID 16925048
1-(4-fluorophenyl)sulfonyl-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide
CID 55414514
N-(1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonyl-N-(oxolan-2-ylmethyl)pyrrolidine-2-carboxamide
CID 16827943

Frequently Asked Questions

What is the IUPAC name of N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonyl-N-(oxolan-2-ylmethyl)piperidine-3-carboxamide?
The IUPAC name of N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonyl-N-(oxolan-2-ylmethyl)piperidine-3-carboxamide (CID 16862765) is N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonyl-N-(oxolan-2-ylmethyl)piperidine-3-carboxamide.
What is the SMILES notation for N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonyl-N-(oxolan-2-ylmethyl)piperidine-3-carboxamide?
The canonical SMILES for N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonyl-N-(oxolan-2-ylmethyl)piperidine-3-carboxamide is Cc1cc2nc(N(CC3CCCO3)C(=O)C3CCCN(S(=O)(=O)c4ccc(F)cc4)C3)sc2cc1C.
What is the InChIKey of N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonyl-N-(oxolan-2-ylmethyl)piperidine-3-carboxamide?
The InChIKey is BHBQJONZWXHFDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN3O4S2/c1-17-13-23-24(14-18(17)2)35-26(28-23)30(16-21-6-4-12-34-21)25(31)19-5-3-11-29(15-19)36(32,33)22-9-7-20(27)8-10-22/h7-10,13-14,19,21H,3-6,11-12,15-16H2,1-2H3.
What are the key properties of N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonyl-N-(oxolan-2-ylmethyl)piperidine-3-carboxamide?
N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonyl-N-(oxolan-2-ylmethyl)piperidine-3-carboxamide has a molecular weight of 531.68 g/mol, XLogP of 4.67, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonyl-N-(oxolan-2-ylmethyl)piperidine-3-carboxamide is sourced from PubChem (CID 16862765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).