N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide

C23H21ClN4O3S3 — CID 16830834

IUPACN-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
SMILESCc1ccc(Cl)c2sc(N(Cc3ccccn3)C(=O)C3CCCN3S(=O)(=O)c3cccs3)nc12
InChIInChI=1S/C23H21ClN4O3S3/c1-15-9-10-17(24)21-20(15)26-23(33-21)27(14-16-6-2-3-11-25-16)22(29)18-7-4-12-28(18)34(30,31)19-8-5-13-32-19/h2-3,5-6,8-11,13,18H,4,7,12,14H2,1H3
InChIKeyDNWNBQIZXFYYFJ-UHFFFAOYSA-N
MW533.10 g/mol
LogP5.10
Rot. Bonds6

About N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide

N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide (PubChem CID 16830834) has the molecular formula C23H21ClN4O3S3 and a molecular weight of 533.10 g/mol. Its IUPAC name is N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
PubChem CID16830834
Molecular FormulaC23H21ClN4O3S3
Molecular Weight533.10 g/mol
Exact Mass532.05
IUPAC NameN-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
SMILESCc1ccc(Cl)c2sc(N(Cc3ccccn3)C(=O)C3CCCN3S(=O)(=O)c3cccs3)nc12
InChIInChI=1S/C23H21ClN4O3S3/c1-15-9-10-17(24)21-20(15)26-23(33-21)27(14-16-6-2-3-11-25-16)22(29)18-7-4-12-28(18)34(30,31)19-8-5-13-32-19/h2-3,5-6,8-11,13,18H,4,7,12,14H2,1H3
InChIKeyDNWNBQIZXFYYFJ-UHFFFAOYSA-N
XLogP5.10
TPSA83.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.10
LogP ≤ 55.10
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
1-(4-chlorophenyl)sulfonyl-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide
CID 16828089
N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 16803690
N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 16830828
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 43988397
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide
CID 18582215
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-(4,5-dimethyl-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonyl-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide
CID 16827902
N-benzyl-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-1-thiophen-2-ylsulfonylpiperidine-2-carboxamide
CID 16826543
1-(4-chlorophenyl)sulfonyl-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide
CID 16828087
4-(azepan-1-ylsulfonyl)-N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 43988217
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 16831515

Frequently Asked Questions

What is the IUPAC name of N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide?
The IUPAC name of N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide (CID 16830834) is N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide is Cc1ccc(Cl)c2sc(N(Cc3ccccn3)C(=O)C3CCCN3S(=O)(=O)c3cccs3)nc12.
What is the InChIKey of N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide?
The InChIKey is DNWNBQIZXFYYFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4O3S3/c1-15-9-10-17(24)21-20(15)26-23(33-21)27(14-16-6-2-3-11-25-16)22(29)18-7-4-12-28(18)34(30,31)19-8-5-13-32-19/h2-3,5-6,8-11,13,18H,4,7,12,14H2,1H3.
What are the key properties of N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide?
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide has a molecular weight of 533.10 g/mol, XLogP of 5.10, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 16830834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).