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

C23H21FN4O3S3 — CID 41318917

IUPACN-(4-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
SMILESO=C(C1CCN(S(=O)(=O)c2cccs2)CC1)N(Cc1cccnc1)c1nc2c(F)cccc2s1
InChIInChI=1S/C23H21FN4O3S3/c24-18-5-1-6-19-21(18)26-23(33-19)28(15-16-4-2-10-25-14-16)22(29)17-8-11-27(12-9-17)34(30,31)20-7-3-13-32-20/h1-7,10,13-14,17H,8-9,11-12,15H2
InChIKeyNSFMFCRRQCYHBR-UHFFFAOYSA-N
MW516.65 g/mol
LogP4.53
Rot. Bonds6

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

N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide (PubChem CID 41318917) has the molecular formula C23H21FN4O3S3 and a molecular weight of 516.65 g/mol. Its IUPAC name is N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-(4-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
PubChem CID41318917
Molecular FormulaC23H21FN4O3S3
Molecular Weight516.65 g/mol
Exact Mass516.08
IUPAC NameN-(4-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
SMILESO=C(C1CCN(S(=O)(=O)c2cccs2)CC1)N(Cc1cccnc1)c1nc2c(F)cccc2s1
InChIInChI=1S/C23H21FN4O3S3/c24-18-5-1-6-19-21(18)26-23(33-19)28(15-16-4-2-10-25-14-16)22(29)17-8-11-27(12-9-17)34(30,31)20-7-3-13-32-20/h1-7,10,13-14,17H,8-9,11-12,15H2
InChIKeyNSFMFCRRQCYHBR-UHFFFAOYSA-N
XLogP4.53
TPSA83.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.65
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 43968093
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-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 41099953
N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1-thiophen-2-ylsulfonylpiperidine-2-carboxamide
CID 16828675
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-chloro-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonyl-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
CID 16827999
N-(4-fluoro-1,3-benzothiazol-2-yl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 16830554
N-(furan-2-ylmethyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 16939003
N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1-thiophen-2-ylsulfonylpiperidine-2-carboxamide
CID 16826563
N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)pyrazine-2-carboxamide
CID 43967535

Frequently Asked Questions

What is the IUPAC name of N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide?
The IUPAC name of N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide (CID 41318917) is N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide is O=C(C1CCN(S(=O)(=O)c2cccs2)CC1)N(Cc1cccnc1)c1nc2c(F)cccc2s1.
What is the InChIKey of N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide?
The InChIKey is NSFMFCRRQCYHBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4O3S3/c24-18-5-1-6-19-21(18)26-23(33-19)28(15-16-4-2-10-25-14-16)22(29)17-8-11-27(12-9-17)34(30,31)20-7-3-13-32-20/h1-7,10,13-14,17H,8-9,11-12,15H2.
What are the key properties of N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide?
N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide has a molecular weight of 516.65 g/mol, XLogP of 4.53, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 41318917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).