N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide

C25H26N4O3S3 — CID 43968093

IUPACN-(4-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
SMILESCCc1cccc2sc(N(Cc3cccnc3)C(=O)C3CCN(S(=O)(=O)c4cccs4)CC3)nc12
InChIInChI=1S/C25H26N4O3S3/c1-2-19-7-3-8-21-23(19)27-25(34-21)29(17-18-6-4-12-26-16-18)24(30)20-10-13-28(14-11-20)35(31,32)22-9-5-15-33-22/h3-9,12,15-16,20H,2,10-11,13-14,17H2,1H3
InChIKeyPGWKWIUKRXRVMI-UHFFFAOYSA-N
MW526.71 g/mol
LogP4.95
Rot. Bonds7

About N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide

N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide (PubChem CID 43968093) has the molecular formula C25H26N4O3S3 and a molecular weight of 526.71 g/mol. Its IUPAC name is N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-(4-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
PubChem CID43968093
Molecular FormulaC25H26N4O3S3
Molecular Weight526.71 g/mol
Exact Mass526.12
IUPAC NameN-(4-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
SMILESCCc1cccc2sc(N(Cc3cccnc3)C(=O)C3CCN(S(=O)(=O)c4cccs4)CC3)nc12
InChIInChI=1S/C25H26N4O3S3/c1-2-19-7-3-8-21-23(19)27-25(34-21)29(17-18-6-4-12-26-16-18)24(30)20-10-13-28(14-11-20)35(31,32)22-9-5-15-33-22/h3-9,12,15-16,20H,2,10-11,13-14,17H2,1H3
InChIKeyPGWKWIUKRXRVMI-UHFFFAOYSA-N
XLogP4.95
TPSA83.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.71
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 41318917
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 43968168
N-(4-chloro-1,3-benzothiazol-2-yl)-1-(5-chlorothiophen-2-yl)sulfonyl-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
CID 43968109
N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1-thiophen-2-ylsulfonylpiperidine-2-carboxamide
CID 16828675
N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 43998592
1-(5-chlorothiophen-2-yl)sulfonyl-N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
CID 43968095
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 16831515
N-(6-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1-thiophen-2-ylsulfonylpiperidine-2-carboxamide
CID 16826561
N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 16803690
N-(furan-2-ylmethyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 16939003
N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 41099953
N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1-thiophen-2-ylsulfonylpiperidine-2-carboxamide
CID 16826563

Frequently Asked Questions

What is the IUPAC name of N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide?
The IUPAC name of N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide (CID 43968093) is N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide is CCc1cccc2sc(N(Cc3cccnc3)C(=O)C3CCN(S(=O)(=O)c4cccs4)CC3)nc12.
What is the InChIKey of N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide?
The InChIKey is PGWKWIUKRXRVMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O3S3/c1-2-19-7-3-8-21-23(19)27-25(34-21)29(17-18-6-4-12-26-16-18)24(30)20-10-13-28(14-11-20)35(31,32)22-9-5-15-33-22/h3-9,12,15-16,20H,2,10-11,13-14,17H2,1H3.
What are the key properties of N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide?
N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide has a molecular weight of 526.71 g/mol, XLogP of 4.95, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 43968093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).