N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide

C24H29ClN4O4S3 — CID 43999841

IUPACN-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
SMILESCc1c(Cl)ccc2sc(N(CCCN3CCOCC3)C(=O)C3CCCN3S(=O)(=O)c3cccs3)nc12
InChIInChI=1S/C24H29ClN4O4S3/c1-17-18(25)7-8-20-22(17)26-24(35-20)28(10-4-9-27-12-14-33-15-13-27)23(30)19-5-2-11-29(19)36(31,32)21-6-3-16-34-21/h3,6-8,16,19H,2,4-5,9-15H2,1H3
InChIKeyHXTMCKPFUPJEOS-UHFFFAOYSA-N
MW569.17 g/mol
LogP4.23
Rot. Bonds8

About N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide

N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide (PubChem CID 43999841) has the molecular formula C24H29ClN4O4S3 and a molecular weight of 569.17 g/mol. Its IUPAC name is N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
PubChem CID43999841
Molecular FormulaC24H29ClN4O4S3
Molecular Weight569.17 g/mol
Exact Mass568.10
IUPAC NameN-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
SMILESCc1c(Cl)ccc2sc(N(CCCN3CCOCC3)C(=O)C3CCCN3S(=O)(=O)c3cccs3)nc12
InChIInChI=1S/C24H29ClN4O4S3/c1-17-18(25)7-8-20-22(17)26-24(35-20)28(10-4-9-27-12-14-33-15-13-27)23(30)19-5-2-11-29(19)36(31,32)21-6-3-16-34-21/h3,6-8,16,19H,2,4-5,9-15H2,1H3
InChIKeyHXTMCKPFUPJEOS-UHFFFAOYSA-N
XLogP4.23
TPSA83.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.17
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

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-[2-(dimethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide;hydrochloride
CID 16830641
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
CID 44936960
1-(5-chlorothiophen-2-yl)sulfonyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)pyrrolidine-2-carboxamide;hydrochloride
CID 44946732
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-1-(5-chlorothiophen-2-yl)sulfonyl-N-(2-morpholin-4-ylethyl)pyrrolidine-2-carboxamide
CID 43963020
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-methylsulfonyl-N-(3-morpholin-4-ylpropyl)benzamide
CID 29073717
N-[2-(dimethylamino)ethyl]-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide;hydrochloride
CID 44946868
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2-phenylsulfanylacetamide;hydrochloride
CID 44937073
N-benzyl-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-1-thiophen-2-ylsulfonylpiperidine-2-carboxamide
CID 16826543
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 43963017
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-1-thiophen-2-ylsulfonylpiperidine-2-carboxamide
CID 16826586

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide?
The IUPAC name of N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide (CID 43999841) is N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide is Cc1c(Cl)ccc2sc(N(CCCN3CCOCC3)C(=O)C3CCCN3S(=O)(=O)c3cccs3)nc12.
What is the InChIKey of N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide?
The InChIKey is HXTMCKPFUPJEOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN4O4S3/c1-17-18(25)7-8-20-22(17)26-24(35-20)28(10-4-9-27-12-14-33-15-13-27)23(30)19-5-2-11-29(19)36(31,32)21-6-3-16-34-21/h3,6-8,16,19H,2,4-5,9-15H2,1H3.
What are the key properties of N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide?
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide has a molecular weight of 569.17 g/mol, XLogP of 4.23, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 43999841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).