(3R)-1-(1,3-benzothiazol-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-3-carboxamide

C23H27N3O3S — CID 7436396

IUPAC(3R)-1-(1,3-benzothiazol-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-3-carboxamide
SMILESCOc1ccc(CCNC(=O)[C@@H]2CCCN(c3nc4ccccc4s3)C2)cc1OC
InChIInChI=1S/C23H27N3O3S/c1-28-19-10-9-16(14-20(19)29-2)11-12-24-22(27)17-6-5-13-26(15-17)23-25-18-7-3-4-8-21(18)30-23/h3-4,7-10,14,17H,5-6,11-13,15H2,1-2H3,(H,24,27)/t17-/m1/s1
InChIKeyBENPXDBVPPILHU-QGZVFWFLSA-N
MW425.55 g/mol
LogP3.89
Rot. Bonds7

About (3R)-1-(1,3-benzothiazol-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-3-carboxamide

(3R)-1-(1,3-benzothiazol-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-3-carboxamide (PubChem CID 7436396) has the molecular formula C23H27N3O3S and a molecular weight of 425.55 g/mol. Its IUPAC name is (3R)-1-(1,3-benzothiazol-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-(1,3-benzothiazol-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-3-carboxamide
PubChem CID7436396
Molecular FormulaC23H27N3O3S
Molecular Weight425.55 g/mol
Exact Mass425.18
IUPAC Name(3R)-1-(1,3-benzothiazol-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-3-carboxamide
SMILESCOc1ccc(CCNC(=O)[C@@H]2CCCN(c3nc4ccccc4s3)C2)cc1OC
InChIInChI=1S/C23H27N3O3S/c1-28-19-10-9-16(14-20(19)29-2)11-12-24-22(27)17-6-5-13-26(15-17)23-25-18-7-3-4-8-21(18)30-23/h3-4,7-10,14,17H,5-6,11-13,15H2,1-2H3,(H,24,27)/t17-/m1/s1
InChIKeyBENPXDBVPPILHU-QGZVFWFLSA-N
XLogP3.89
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
CID 15992581
1-(1,3-benzothiazol-2-yl)-N-(2-methoxyethyl)piperidine-3-carboxamide
CID 90609959
1-(6-methoxy-1,3-benzothiazol-2-yl)-N-[2-(3-methoxyphenyl)ethyl]piperidine-3-carboxamide
CID 90612016
(3S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[5-(2,5-dimethylpyrrol-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide
CID 92901597
1-(1,3-benzothiazol-2-yl)-N-[2-(4-methoxyphenyl)ethyl]azetidine-3-carboxamide
CID 90603999
N-[2-(4-chlorophenyl)ethyl]-1-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
CID 22422121
1-(6-methoxy-1,3-benzothiazol-2-yl)-N-(2-pyridin-4-ylethyl)piperidine-3-carboxamide
CID 90612068
(3R)-N-(2-benzamidoethyl)-1-(1,3-benzothiazol-2-yl)piperidine-3-carboxamide
CID 51950753
(3S)-N-(2-benzamidoethyl)-1-(1,3-benzothiazol-2-yl)piperidine-3-carboxamide
CID 51950754
1-(1,3-benzothiazol-2-yl)-N-(2-methylpropyl)piperidine-3-carboxamide
CID 90609956
methyl 1-(1,3-benzothiazol-2-yl)piperidine-3-carboxylate
CID 113223222
1-(1,3-benzothiazol-2-yl)-N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]piperidine-3-carboxamide
CID 90609919

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(1,3-benzothiazol-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-3-carboxamide?
The IUPAC name of (3R)-1-(1,3-benzothiazol-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-3-carboxamide (CID 7436396) is (3R)-1-(1,3-benzothiazol-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-3-carboxamide.
What is the SMILES notation for (3R)-1-(1,3-benzothiazol-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-3-carboxamide?
The canonical SMILES for (3R)-1-(1,3-benzothiazol-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-3-carboxamide is COc1ccc(CCNC(=O)[C@@H]2CCCN(c3nc4ccccc4s3)C2)cc1OC.
What is the InChIKey of (3R)-1-(1,3-benzothiazol-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-3-carboxamide?
The InChIKey is BENPXDBVPPILHU-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H27N3O3S/c1-28-19-10-9-16(14-20(19)29-2)11-12-24-22(27)17-6-5-13-26(15-17)23-25-18-7-3-4-8-21(18)30-23/h3-4,7-10,14,17H,5-6,11-13,15H2,1-2H3,(H,24,27)/t17-/m1/s1.
What are the key properties of (3R)-1-(1,3-benzothiazol-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-3-carboxamide?
(3R)-1-(1,3-benzothiazol-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-3-carboxamide has a molecular weight of 425.55 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(1,3-benzothiazol-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-3-carboxamide is sourced from PubChem (CID 7436396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).