N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide

C22H27FN4O3S3 — CID 41099953

IUPACN-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
SMILESCN(C)CCCN(C(=O)C1CCN(S(=O)(=O)c2cccs2)CC1)c1nc2c(F)cccc2s1
InChIInChI=1S/C22H27FN4O3S3/c1-25(2)11-5-12-27(22-24-20-17(23)6-3-7-18(20)32-22)21(28)16-9-13-26(14-10-16)33(29,30)19-8-4-15-31-19/h3-4,6-8,15-16H,5,9-14H2,1-2H3
InChIKeyVBAQOWYKHUXAEE-UHFFFAOYSA-N
MW510.68 g/mol
LogP3.88
Rot. Bonds8

About N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide

N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide (PubChem CID 41099953) has the molecular formula C22H27FN4O3S3 and a molecular weight of 510.68 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
PubChem CID41099953
Molecular FormulaC22H27FN4O3S3
Molecular Weight510.68 g/mol
Exact Mass510.12
IUPAC NameN-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
SMILESCN(C)CCCN(C(=O)C1CCN(S(=O)(=O)c2cccs2)CC1)c1nc2c(F)cccc2s1
InChIInChI=1S/C22H27FN4O3S3/c1-25(2)11-5-12-27(22-24-20-17(23)6-3-7-18(20)32-22)21(28)16-9-13-26(14-10-16)33(29,30)19-8-4-15-31-19/h3-4,6-8,15-16H,5,9-14H2,1-2H3
InChIKeyVBAQOWYKHUXAEE-UHFFFAOYSA-N
XLogP3.88
TPSA73.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.68
LogP ≤ 53.88
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-[2-(dimethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 41099959
N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 43998592
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 43999558
N-(4-fluoro-1,3-benzothiazol-2-yl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 16830554
N-(4-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]cyclopentanecarboxamide
CID 43964658
N-[2-(dimethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide;hydrochloride
CID 16830641
1-(benzenesulfonyl)-N-[2-(dimethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
CID 16863715
N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 43968093
N-(furan-2-ylmethyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 16939003
N-[2-(dimethylamino)ethyl]-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide;hydrochloride
CID 44946868
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 43963017

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide?
The IUPAC name of N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide (CID 41099953) is N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide is CN(C)CCCN(C(=O)C1CCN(S(=O)(=O)c2cccs2)CC1)c1nc2c(F)cccc2s1.
What is the InChIKey of N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide?
The InChIKey is VBAQOWYKHUXAEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN4O3S3/c1-25(2)11-5-12-27(22-24-20-17(23)6-3-7-18(20)32-22)21(28)16-9-13-26(14-10-16)33(29,30)19-8-4-15-31-19/h3-4,6-8,15-16H,5,9-14H2,1-2H3.
What are the key properties of N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide?
N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide has a molecular weight of 510.68 g/mol, XLogP of 3.88, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 41099953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).