N-(1,3-benzothiazol-2-yl)-N-(4-ethylphenyl)-1-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide

C26H30N4O2S — CID 112830366

IUPACN-(1,3-benzothiazol-2-yl)-N-(4-ethylphenyl)-1-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide
SMILESCCc1ccc(N(C(=O)C2CCCN(C(=O)N3CCCC3)C2)c2nc3ccccc3s2)cc1
InChIInChI=1S/C26H30N4O2S/c1-2-19-11-13-21(14-12-19)30(25-27-22-9-3-4-10-23(22)33-25)24(31)20-8-7-17-29(18-20)26(32)28-15-5-6-16-28/h3-4,9-14,20H,2,5-8,15-18H2,1H3
InChIKeyFONXXWXLAPPLDM-UHFFFAOYSA-N
MW462.62 g/mol
LogP5.45
Rot. Bonds4

About N-(1,3-benzothiazol-2-yl)-N-(4-ethylphenyl)-1-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide

N-(1,3-benzothiazol-2-yl)-N-(4-ethylphenyl)-1-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide (PubChem CID 112830366) has the molecular formula C26H30N4O2S and a molecular weight of 462.62 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-N-(4-ethylphenyl)-1-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-N-(4-ethylphenyl)-1-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide
PubChem CID112830366
Molecular FormulaC26H30N4O2S
Molecular Weight462.62 g/mol
Exact Mass462.21
IUPAC NameN-(1,3-benzothiazol-2-yl)-N-(4-ethylphenyl)-1-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide
SMILESCCc1ccc(N(C(=O)C2CCCN(C(=O)N3CCCC3)C2)c2nc3ccccc3s2)cc1
InChIInChI=1S/C26H30N4O2S/c1-2-19-11-13-21(14-12-19)30(25-27-22-9-3-4-10-23(22)33-25)24(31)20-8-7-17-29(18-20)26(32)28-15-5-6-16-28/h3-4,9-14,20H,2,5-8,15-18H2,1H3
InChIKeyFONXXWXLAPPLDM-UHFFFAOYSA-N
XLogP5.45
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.62
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,3-benzothiazol-2-yl)-N-(4-ethylphenyl)-1-methylsulfonylpiperidine-4-carboxamide
CID 24603331
N-(1,3-benzothiazol-2-yl)-N-(4-ethoxyphenyl)-1-(4-methylbenzoyl)piperidine-3-carboxamide
CID 55624087
N-(1,3-benzothiazol-2-yl)-N-(4-ethoxyphenyl)-1-(thiophene-2-carbonyl)piperidine-3-carboxamide
CID 55560167
N-(1,3-benzothiazol-2-yl)-N-(4-ethylphenyl)-1,4-dithiane-2-carboxamide
CID 112760795
1-acetyl-N-(1,3-benzothiazol-2-yl)-N-phenylpiperidine-4-carboxamide
CID 9166952
(3S)-1-acetyl-N-(1,3-benzothiazol-2-ylmethyl)-N-methylpiperidine-3-carboxamide
CID 9394280
N-(1,3-benzothiazol-2-yl)-N-(2-ethoxyphenyl)-1-(furan-3-carbonyl)piperidine-3-carboxamide
CID 43054850
N-(1,3-benzothiazol-2-yl)-N-(4-ethylphenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 55333887
N-(1,3-benzothiazol-2-yl)-4-chloro-N-(4-ethylphenyl)benzamide
CID 2345159
N-(1,3-benzothiazol-2-yl)-N-(4-ethylphenyl)-6-methylpyridine-3-carboxamide
CID 18276310
(E)-N-(1,3-benzothiazol-2-yl)-N-(4-ethylphenyl)-3-phenylprop-2-enamide
CID 7947698
ethyl 3-[1,3-benzothiazol-2-yl(methyl)amino]piperidine-1-carboxylate
CID 15725143

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-N-(4-ethylphenyl)-1-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-N-(4-ethylphenyl)-1-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide (CID 112830366) is N-(1,3-benzothiazol-2-yl)-N-(4-ethylphenyl)-1-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-N-(4-ethylphenyl)-1-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-N-(4-ethylphenyl)-1-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide is CCc1ccc(N(C(=O)C2CCCN(C(=O)N3CCCC3)C2)c2nc3ccccc3s2)cc1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-N-(4-ethylphenyl)-1-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide?
The InChIKey is FONXXWXLAPPLDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O2S/c1-2-19-11-13-21(14-12-19)30(25-27-22-9-3-4-10-23(22)33-25)24(31)20-8-7-17-29(18-20)26(32)28-15-5-6-16-28/h3-4,9-14,20H,2,5-8,15-18H2,1H3.
What are the key properties of N-(1,3-benzothiazol-2-yl)-N-(4-ethylphenyl)-1-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide?
N-(1,3-benzothiazol-2-yl)-N-(4-ethylphenyl)-1-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide has a molecular weight of 462.62 g/mol, XLogP of 5.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-N-(4-ethylphenyl)-1-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide is sourced from PubChem (CID 112830366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).