(3R)-N-[3-(4-benzylpiperazin-1-yl)propyl]-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperidine-3-carboxamide

C29H39N5OS — CID 92668164

IUPAC(3R)-N-[3-(4-benzylpiperazin-1-yl)propyl]-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
SMILESCc1cc(C)c2nc(N3CCC[C@@H](C(=O)NCCCN4CCN(Cc5ccccc5)CC4)C3)sc2c1
InChIInChI=1S/C29H39N5OS/c1-22-18-23(2)27-26(19-22)36-29(31-27)34-13-6-10-25(21-34)28(35)30-11-7-12-32-14-16-33(17-15-32)20-24-8-4-3-5-9-24/h3-5,8-9,18-19,25H,6-7,10-17,20-21H2,1-2H3,(H,30,35)/t25-/m1/s1
InChIKeyBZOQOFUESKKRLQ-RUZDIDTESA-N
MW505.73 g/mol
LogP4.45
Rot. Bonds8

About (3R)-N-[3-(4-benzylpiperazin-1-yl)propyl]-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperidine-3-carboxamide

(3R)-N-[3-(4-benzylpiperazin-1-yl)propyl]-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperidine-3-carboxamide (PubChem CID 92668164) has the molecular formula C29H39N5OS and a molecular weight of 505.73 g/mol. Its IUPAC name is (3R)-N-[3-(4-benzylpiperazin-1-yl)propyl]-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[3-(4-benzylpiperazin-1-yl)propyl]-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
PubChem CID92668164
Molecular FormulaC29H39N5OS
Molecular Weight505.73 g/mol
Exact Mass505.29
IUPAC Name(3R)-N-[3-(4-benzylpiperazin-1-yl)propyl]-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
SMILESCc1cc(C)c2nc(N3CCC[C@@H](C(=O)NCCCN4CCN(Cc5ccccc5)CC4)C3)sc2c1
InChIInChI=1S/C29H39N5OS/c1-22-18-23(2)27-26(19-22)36-29(31-27)34-13-6-10-25(21-34)28(35)30-11-7-12-32-14-16-33(17-15-32)20-24-8-4-3-5-9-24/h3-5,8-9,18-19,25H,6-7,10-17,20-21H2,1-2H3,(H,30,35)/t25-/m1/s1
InChIKeyBZOQOFUESKKRLQ-RUZDIDTESA-N
XLogP4.45
TPSA51.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.73
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-(4-chlorophenyl)ethyl]-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
CID 20883987
1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(2-pyrrolidin-1-ylethyl)piperidine-4-carboxamide
CID 20883955
2-chloro-N-[2-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide
CID 44897185
(3S)-1-[5-(2,5-dimethylpyrrol-1-yl)-1,3,4-thiadiazol-2-yl]-N-(3-morpholin-4-ylpropyl)piperidine-3-carboxamide
CID 92668481
(3S)-N-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propyl]-1-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
CID 98460153
1-(1,3-benzothiazol-2-yl)-N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]piperidine-3-carboxamide
CID 90609919
N-(1-benzylpiperidin-4-yl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
CID 20883827
(4-benzylpiperazin-1-yl)-[1-(6-fluoro-1,3-benzothiazol-2-yl)piperidin-3-yl]methanone
CID 90610151
(3S)-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]piperidine-3-carboxamide
CID 99729870
(3S)-N-(2-benzamidoethyl)-1-(1,3-benzothiazol-2-yl)piperidine-3-carboxamide
CID 51950754
(3R)-N-(2-benzamidoethyl)-1-(1,3-benzothiazol-2-yl)piperidine-3-carboxamide
CID 51950753
1-(1,3-benzothiazol-2-yl)-N-(2-methoxyethyl)piperidine-3-carboxamide
CID 90609959

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[3-(4-benzylpiperazin-1-yl)propyl]-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperidine-3-carboxamide?
The IUPAC name of (3R)-N-[3-(4-benzylpiperazin-1-yl)propyl]-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperidine-3-carboxamide (CID 92668164) is (3R)-N-[3-(4-benzylpiperazin-1-yl)propyl]-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperidine-3-carboxamide.
What is the SMILES notation for (3R)-N-[3-(4-benzylpiperazin-1-yl)propyl]-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperidine-3-carboxamide?
The canonical SMILES for (3R)-N-[3-(4-benzylpiperazin-1-yl)propyl]-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperidine-3-carboxamide is Cc1cc(C)c2nc(N3CCC[C@@H](C(=O)NCCCN4CCN(Cc5ccccc5)CC4)C3)sc2c1.
What is the InChIKey of (3R)-N-[3-(4-benzylpiperazin-1-yl)propyl]-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperidine-3-carboxamide?
The InChIKey is BZOQOFUESKKRLQ-RUZDIDTESA-N. The full InChI is InChI=1S/C29H39N5OS/c1-22-18-23(2)27-26(19-22)36-29(31-27)34-13-6-10-25(21-34)28(35)30-11-7-12-32-14-16-33(17-15-32)20-24-8-4-3-5-9-24/h3-5,8-9,18-19,25H,6-7,10-17,20-21H2,1-2H3,(H,30,35)/t25-/m1/s1.
What are the key properties of (3R)-N-[3-(4-benzylpiperazin-1-yl)propyl]-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperidine-3-carboxamide?
(3R)-N-[3-(4-benzylpiperazin-1-yl)propyl]-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperidine-3-carboxamide has a molecular weight of 505.73 g/mol, XLogP of 4.45, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[3-(4-benzylpiperazin-1-yl)propyl]-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperidine-3-carboxamide is sourced from PubChem (CID 92668164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).