N-benzyl-1-(cyclopropanecarbonyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)piperidine-4-carboxamide

C26H29N3O3S — CID 55331390

IUPACN-benzyl-1-(cyclopropanecarbonyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)piperidine-4-carboxamide
SMILESCCOc1ccc2nc(N(Cc3ccccc3)C(=O)C3CCN(C(=O)C4CC4)CC3)sc2c1
InChIInChI=1S/C26H29N3O3S/c1-2-32-21-10-11-22-23(16-21)33-26(27-22)29(17-18-6-4-3-5-7-18)25(31)20-12-14-28(15-13-20)24(30)19-8-9-19/h3-7,10-11,16,19-20H,2,8-9,12-15,17H2,1H3
InChIKeyFHFOFHVHUQBQRA-UHFFFAOYSA-N
MW463.60 g/mol
LogP4.88
Rot. Bonds7

About N-benzyl-1-(cyclopropanecarbonyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)piperidine-4-carboxamide

N-benzyl-1-(cyclopropanecarbonyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)piperidine-4-carboxamide (PubChem CID 55331390) has the molecular formula C26H29N3O3S and a molecular weight of 463.60 g/mol. Its IUPAC name is N-benzyl-1-(cyclopropanecarbonyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-benzyl-1-(cyclopropanecarbonyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)piperidine-4-carboxamide
PubChem CID55331390
Molecular FormulaC26H29N3O3S
Molecular Weight463.60 g/mol
Exact Mass463.19
IUPAC NameN-benzyl-1-(cyclopropanecarbonyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)piperidine-4-carboxamide
SMILESCCOc1ccc2nc(N(Cc3ccccc3)C(=O)C3CCN(C(=O)C4CC4)CC3)sc2c1
InChIInChI=1S/C26H29N3O3S/c1-2-32-21-10-11-22-23(16-21)33-26(27-22)29(17-18-6-4-3-5-7-18)25(31)20-12-14-28(15-13-20)24(30)19-8-9-19/h3-7,10-11,16,19-20H,2,8-9,12-15,17H2,1H3
InChIKeyFHFOFHVHUQBQRA-UHFFFAOYSA-N
XLogP4.88
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.60
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-(cyclopropanecarbonyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)piperidine-4-carboxamide?
The IUPAC name of N-benzyl-1-(cyclopropanecarbonyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)piperidine-4-carboxamide (CID 55331390) is N-benzyl-1-(cyclopropanecarbonyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)piperidine-4-carboxamide.
What is the SMILES notation for N-benzyl-1-(cyclopropanecarbonyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)piperidine-4-carboxamide?
The canonical SMILES for N-benzyl-1-(cyclopropanecarbonyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)piperidine-4-carboxamide is CCOc1ccc2nc(N(Cc3ccccc3)C(=O)C3CCN(C(=O)C4CC4)CC3)sc2c1.
What is the InChIKey of N-benzyl-1-(cyclopropanecarbonyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)piperidine-4-carboxamide?
The InChIKey is FHFOFHVHUQBQRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O3S/c1-2-32-21-10-11-22-23(16-21)33-26(27-22)29(17-18-6-4-3-5-7-18)25(31)20-12-14-28(15-13-20)24(30)19-8-9-19/h3-7,10-11,16,19-20H,2,8-9,12-15,17H2,1H3.
What are the key properties of N-benzyl-1-(cyclopropanecarbonyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)piperidine-4-carboxamide?
N-benzyl-1-(cyclopropanecarbonyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)piperidine-4-carboxamide has a molecular weight of 463.60 g/mol, XLogP of 4.88, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-(cyclopropanecarbonyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)piperidine-4-carboxamide is sourced from PubChem (CID 55331390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).