N-[2-(dimethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide

C23H30N4O3S3 — CID 41099959

IUPACN-[2-(dimethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
SMILESCc1ccc(C)c2sc(N(CCN(C)C)C(=O)C3CCN(S(=O)(=O)c4cccs4)CC3)nc12
InChIInChI=1S/C23H30N4O3S3/c1-16-7-8-17(2)21-20(16)24-23(32-21)27(14-13-25(3)4)22(28)18-9-11-26(12-10-18)33(29,30)19-6-5-15-31-19/h5-8,15,18H,9-14H2,1-4H3
InChIKeyULZWBXLCRSTEHA-UHFFFAOYSA-N
MW506.72 g/mol
LogP3.97
Rot. Bonds7

About N-[2-(dimethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide

N-[2-(dimethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide (PubChem CID 41099959) has the molecular formula C23H30N4O3S3 and a molecular weight of 506.72 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
PubChem CID41099959
Molecular FormulaC23H30N4O3S3
Molecular Weight506.72 g/mol
Exact Mass506.15
IUPAC NameN-[2-(dimethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
SMILESCc1ccc(C)c2sc(N(CCN(C)C)C(=O)C3CCN(S(=O)(=O)c4cccs4)CC3)nc12
InChIInChI=1S/C23H30N4O3S3/c1-16-7-8-17(2)21-20(16)24-23(32-21)27(14-13-25(3)4)22(28)18-9-11-26(12-10-18)33(29,30)19-6-5-15-31-19/h5-8,15,18H,9-14H2,1-4H3
InChIKeyULZWBXLCRSTEHA-UHFFFAOYSA-N
XLogP3.97
TPSA73.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.72
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 16830585
N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 41099953
N-[2-(dimethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide;hydrochloride
CID 16830641
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 43963017
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 43999558
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 43988397
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 43968168
N-[2-(dimethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)cyclopentanecarboxamide
CID 43961040
N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 43998592
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 16830834
N-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide;hydrochloride
CID 44948076
N-[2-(dimethylamino)ethyl]-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide;hydrochloride
CID 44946868

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide (CID 41099959) is N-[2-(dimethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide is Cc1ccc(C)c2sc(N(CCN(C)C)C(=O)C3CCN(S(=O)(=O)c4cccs4)CC3)nc12.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide?
The InChIKey is ULZWBXLCRSTEHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O3S3/c1-16-7-8-17(2)21-20(16)24-23(32-21)27(14-13-25(3)4)22(28)18-9-11-26(12-10-18)33(29,30)19-6-5-15-31-19/h5-8,15,18H,9-14H2,1-4H3.
What are the key properties of N-[2-(dimethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide?
N-[2-(dimethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide has a molecular weight of 506.72 g/mol, XLogP of 3.97, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 41099959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).