N-(1,3-benzothiazol-2-yl)-N-(4-ethoxyphenyl)-1-(4-methylbenzoyl)piperidine-3-carboxamide

C29H29N3O3S — CID 55624087

IUPACN-(1,3-benzothiazol-2-yl)-N-(4-ethoxyphenyl)-1-(4-methylbenzoyl)piperidine-3-carboxamide
SMILESCCOc1ccc(N(C(=O)C2CCCN(C(=O)c3ccc(C)cc3)C2)c2nc3ccccc3s2)cc1
InChIInChI=1S/C29H29N3O3S/c1-3-35-24-16-14-23(15-17-24)32(29-30-25-8-4-5-9-26(25)36-29)28(34)22-7-6-18-31(19-22)27(33)21-12-10-20(2)11-13-21/h4-5,8-17,22H,3,6-7,18-19H2,1-2H3
InChIKeyMHUJBJOBNHRVPS-UHFFFAOYSA-N
MW499.64 g/mol
LogP6.22
Rot. Bonds6

About N-(1,3-benzothiazol-2-yl)-N-(4-ethoxyphenyl)-1-(4-methylbenzoyl)piperidine-3-carboxamide

N-(1,3-benzothiazol-2-yl)-N-(4-ethoxyphenyl)-1-(4-methylbenzoyl)piperidine-3-carboxamide (PubChem CID 55624087) has the molecular formula C29H29N3O3S and a molecular weight of 499.64 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-N-(4-ethoxyphenyl)-1-(4-methylbenzoyl)piperidine-3-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-N-(4-ethoxyphenyl)-1-(4-methylbenzoyl)piperidine-3-carboxamide
PubChem CID55624087
Molecular FormulaC29H29N3O3S
Molecular Weight499.64 g/mol
Exact Mass499.19
IUPAC NameN-(1,3-benzothiazol-2-yl)-N-(4-ethoxyphenyl)-1-(4-methylbenzoyl)piperidine-3-carboxamide
SMILESCCOc1ccc(N(C(=O)C2CCCN(C(=O)c3ccc(C)cc3)C2)c2nc3ccccc3s2)cc1
InChIInChI=1S/C29H29N3O3S/c1-3-35-24-16-14-23(15-17-24)32(29-30-25-8-4-5-9-26(25)36-29)28(34)22-7-6-18-31(19-22)27(33)21-12-10-20(2)11-13-21/h4-5,8-17,22H,3,6-7,18-19H2,1-2H3
InChIKeyMHUJBJOBNHRVPS-UHFFFAOYSA-N
XLogP6.22
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.64
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide
CID 112830366
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-ethoxyphenyl)oxolane-2-carboxamide
CID 75981701
1,3-benzothiazol-2-ylmethyl 1-(4-methylbenzoyl)piperidine-3-carboxylate
CID 55623363
(3S)-N-(1,3-benzothiazol-2-yl)-N-(4-ethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 41214666
N-benzyl-N-(6-ethoxy-1,3-benzothiazol-2-yl)-1-(furan-3-carbonyl)piperidine-3-carboxamide
CID 43054880
N-(1,3-benzothiazol-2-yl)-N-(4-ethoxyphenyl)-2-methylpropanamide
CID 9208855
[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[4-(diethylamino)phenyl]methanone
CID 9150545
1-acetyl-N-(1,3-benzothiazol-2-yl)-N-phenylpiperidine-4-carboxamide
CID 9166952
ethyl 3-[1,3-benzothiazol-2-yl(methyl)amino]piperidine-1-carboxylate
CID 15725143
N-(1,3-benzothiazol-2-yl)-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-N-(4-ethoxyphenyl)benzamide
CID 55381075

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-N-(4-ethoxyphenyl)-1-(4-methylbenzoyl)piperidine-3-carboxamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-N-(4-ethoxyphenyl)-1-(4-methylbenzoyl)piperidine-3-carboxamide (CID 55624087) is N-(1,3-benzothiazol-2-yl)-N-(4-ethoxyphenyl)-1-(4-methylbenzoyl)piperidine-3-carboxamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-N-(4-ethoxyphenyl)-1-(4-methylbenzoyl)piperidine-3-carboxamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-N-(4-ethoxyphenyl)-1-(4-methylbenzoyl)piperidine-3-carboxamide is CCOc1ccc(N(C(=O)C2CCCN(C(=O)c3ccc(C)cc3)C2)c2nc3ccccc3s2)cc1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-N-(4-ethoxyphenyl)-1-(4-methylbenzoyl)piperidine-3-carboxamide?
The InChIKey is MHUJBJOBNHRVPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O3S/c1-3-35-24-16-14-23(15-17-24)32(29-30-25-8-4-5-9-26(25)36-29)28(34)22-7-6-18-31(19-22)27(33)21-12-10-20(2)11-13-21/h4-5,8-17,22H,3,6-7,18-19H2,1-2H3.
What are the key properties of N-(1,3-benzothiazol-2-yl)-N-(4-ethoxyphenyl)-1-(4-methylbenzoyl)piperidine-3-carboxamide?
N-(1,3-benzothiazol-2-yl)-N-(4-ethoxyphenyl)-1-(4-methylbenzoyl)piperidine-3-carboxamide has a molecular weight of 499.64 g/mol, XLogP of 6.22, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-N-(4-ethoxyphenyl)-1-(4-methylbenzoyl)piperidine-3-carboxamide is sourced from PubChem (CID 55624087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).