N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-1-(3,5-dimethylbenzoyl)piperidine-3-carboxamide

C24H28N4O2S — CID 55853347

IUPACN-[2-(1,3-benzothiazol-2-ylamino)ethyl]-1-(3,5-dimethylbenzoyl)piperidine-3-carboxamide
SMILESCc1cc(C)cc(C(=O)N2CCCC(C(=O)NCCNc3nc4ccccc4s3)C2)c1
InChIInChI=1S/C24H28N4O2S/c1-16-12-17(2)14-19(13-16)23(30)28-11-5-6-18(15-28)22(29)25-9-10-26-24-27-20-7-3-4-8-21(20)31-24/h3-4,7-8,12-14,18H,5-6,9-11,15H2,1-2H3,(H,25,29)(H,26,27)
InChIKeySBEOVULNSSUKRV-UHFFFAOYSA-N
MW436.58 g/mol
LogP3.99
Rot. Bonds6

About N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-1-(3,5-dimethylbenzoyl)piperidine-3-carboxamide

N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-1-(3,5-dimethylbenzoyl)piperidine-3-carboxamide (PubChem CID 55853347) has the molecular formula C24H28N4O2S and a molecular weight of 436.58 g/mol. Its IUPAC name is N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-1-(3,5-dimethylbenzoyl)piperidine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(1,3-benzothiazol-2-ylamino)ethyl]-1-(3,5-dimethylbenzoyl)piperidine-3-carboxamide
PubChem CID55853347
Molecular FormulaC24H28N4O2S
Molecular Weight436.58 g/mol
Exact Mass436.19
IUPAC NameN-[2-(1,3-benzothiazol-2-ylamino)ethyl]-1-(3,5-dimethylbenzoyl)piperidine-3-carboxamide
SMILESCc1cc(C)cc(C(=O)N2CCCC(C(=O)NCCNc3nc4ccccc4s3)C2)c1
InChIInChI=1S/C24H28N4O2S/c1-16-12-17(2)14-19(13-16)23(30)28-11-5-6-18(15-28)22(29)25-9-10-26-24-27-20-7-3-4-8-21(20)31-24/h3-4,7-8,12-14,18H,5-6,9-11,15H2,1-2H3,(H,25,29)(H,26,27)
InChIKeySBEOVULNSSUKRV-UHFFFAOYSA-N
XLogP3.99
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.58
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(3,5-dimethylbenzoyl)-N-(6-methyl-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
CID 46491452
1-(3,5-dimethylbenzoyl)-N-[2-(methylamino)ethyl]piperidine-3-carboxamide
CID 119500647
(3R)-1-(3,5-dimethylbenzoyl)-N-(3-phenylpropyl)piperidine-3-carboxamide
CID 94010780
(3R)-N-butyl-1-(3,5-dimethylbenzoyl)piperidine-3-carboxamide
CID 94010550
1-(3,5-dimethylbenzoyl)-N-(2-pyridin-3-ylethyl)piperidine-3-carboxamide
CID 55823393
1-(3,5-dimethylbenzoyl)-N-[2-[(4-methoxybenzoyl)amino]ethyl]piperidine-3-carboxamide
CID 55878443
1-(3,5-dimethylbenzoyl)-N-[2-(N-methylanilino)ethyl]piperidine-3-carboxamide
CID 55789576
1-(3,5-dimethylbenzoyl)-N-[3-(methylamino)propyl]piperidine-3-carboxamide
CID 119430235
(3R)-1-(3,5-dimethylbenzoyl)-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide
CID 94082845
N-(1,3-benzothiazol-2-yl)-1-propanoylpiperidine-3-carboxamide
CID 60527440
(2S,4S)-N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-methylpiperidine-4-carboxamide;hydrochloride
CID 120632639
1-(3,5-dimethylbenzoyl)-N-[(3-methylphenyl)methyl]piperidine-3-carboxamide
CID 47048010

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-1-(3,5-dimethylbenzoyl)piperidine-3-carboxamide?
The IUPAC name of N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-1-(3,5-dimethylbenzoyl)piperidine-3-carboxamide (CID 55853347) is N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-1-(3,5-dimethylbenzoyl)piperidine-3-carboxamide.
What is the SMILES notation for N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-1-(3,5-dimethylbenzoyl)piperidine-3-carboxamide?
The canonical SMILES for N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-1-(3,5-dimethylbenzoyl)piperidine-3-carboxamide is Cc1cc(C)cc(C(=O)N2CCCC(C(=O)NCCNc3nc4ccccc4s3)C2)c1.
What is the InChIKey of N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-1-(3,5-dimethylbenzoyl)piperidine-3-carboxamide?
The InChIKey is SBEOVULNSSUKRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O2S/c1-16-12-17(2)14-19(13-16)23(30)28-11-5-6-18(15-28)22(29)25-9-10-26-24-27-20-7-3-4-8-21(20)31-24/h3-4,7-8,12-14,18H,5-6,9-11,15H2,1-2H3,(H,25,29)(H,26,27).
What are the key properties of N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-1-(3,5-dimethylbenzoyl)piperidine-3-carboxamide?
N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-1-(3,5-dimethylbenzoyl)piperidine-3-carboxamide has a molecular weight of 436.58 g/mol, XLogP of 3.99, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-1-(3,5-dimethylbenzoyl)piperidine-3-carboxamide is sourced from PubChem (CID 55853347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).