N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide

C24H24N4O4S3 — CID 16830828

IUPACN-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
SMILESCCOc1cccc2sc(N(Cc3ccccn3)C(=O)C3CCCN3S(=O)(=O)c3cccs3)nc12
InChIInChI=1S/C24H24N4O4S3/c1-2-32-19-10-5-11-20-22(19)26-24(34-20)27(16-17-8-3-4-13-25-17)23(29)18-9-6-14-28(18)35(30,31)21-12-7-15-33-21/h3-5,7-8,10-13,15,18H,2,6,9,14,16H2,1H3
InChIKeyVQJPAVVCZZAGNP-UHFFFAOYSA-N
MW528.68 g/mol
LogP4.54
Rot. Bonds8

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

N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide (PubChem CID 16830828) has the molecular formula C24H24N4O4S3 and a molecular weight of 528.68 g/mol. Its IUPAC name is N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
PubChem CID16830828
Molecular FormulaC24H24N4O4S3
Molecular Weight528.68 g/mol
Exact Mass528.10
IUPAC NameN-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
SMILESCCOc1cccc2sc(N(Cc3ccccn3)C(=O)C3CCCN3S(=O)(=O)c3cccs3)nc12
InChIInChI=1S/C24H24N4O4S3/c1-2-32-19-10-5-11-20-22(19)26-24(34-20)27(16-17-8-3-4-13-25-17)23(29)18-9-6-14-28(18)35(30,31)21-12-7-15-33-21/h3-5,7-8,10-13,15,18H,2,6,9,14,16H2,1H3
InChIKeyVQJPAVVCZZAGNP-UHFFFAOYSA-N
XLogP4.54
TPSA92.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.68
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 16803690
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 16830834
1-(4-methylphenyl)sulfonyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide
CID 16828673
N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide
CID 16925112
N-[2-(dimethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide;hydrochloride
CID 16830641
4-(azepan-1-ylsulfonyl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 43987748
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonyl-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide
CID 16827902
N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 16830585
N-[2-(dimethylamino)ethyl]-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide;hydrochloride
CID 44946868
N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1-thiophen-2-ylsulfonylpiperidine-2-carboxamide
CID 16828675
1-(5-chlorothiophen-2-yl)sulfonyl-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide
CID 16830967
N-benzyl-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-1-thiophen-2-ylsulfonylpiperidine-2-carboxamide
CID 16826543

Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide?
The IUPAC name of N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide (CID 16830828) is N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide is CCOc1cccc2sc(N(Cc3ccccn3)C(=O)C3CCCN3S(=O)(=O)c3cccs3)nc12.
What is the InChIKey of N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide?
The InChIKey is VQJPAVVCZZAGNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O4S3/c1-2-32-19-10-5-11-20-22(19)26-24(34-20)27(16-17-8-3-4-13-25-17)23(29)18-9-6-14-28(18)35(30,31)21-12-7-15-33-21/h3-5,7-8,10-13,15,18H,2,6,9,14,16H2,1H3.
What are the key properties of N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide?
N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide has a molecular weight of 528.68 g/mol, XLogP of 4.54, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 16830828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).