N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide

C24H29ClN4O5S3 — CID 43963017

IUPACN-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
SMILESCOc1ccc(Cl)c2sc(N(CCN3CCOCC3)C(=O)C3CCN(S(=O)(=O)c4cccs4)CC3)nc12
InChIInChI=1S/C24H29ClN4O5S3/c1-33-19-5-4-18(25)22-21(19)26-24(36-22)29(11-10-27-12-14-34-15-13-27)23(30)17-6-8-28(9-7-17)37(31,32)20-3-2-16-35-20/h2-5,16-17H,6-15H2,1H3
InChIKeyCLWKMJIYIRPMBC-UHFFFAOYSA-N
MW585.17 g/mol
LogP3.79
Rot. Bonds8

About N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide

N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide (PubChem CID 43963017) has the molecular formula C24H29ClN4O5S3 and a molecular weight of 585.17 g/mol. Its IUPAC name is N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
PubChem CID43963017
Molecular FormulaC24H29ClN4O5S3
Molecular Weight585.17 g/mol
Exact Mass584.10
IUPAC NameN-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
SMILESCOc1ccc(Cl)c2sc(N(CCN3CCOCC3)C(=O)C3CCN(S(=O)(=O)c4cccs4)CC3)nc12
InChIInChI=1S/C24H29ClN4O5S3/c1-33-19-5-4-18(25)22-21(19)26-24(36-22)29(11-10-27-12-14-34-15-13-27)23(30)17-6-8-28(9-7-17)37(31,32)20-3-2-16-35-20/h2-5,16-17H,6-15H2,1H3
InChIKeyCLWKMJIYIRPMBC-UHFFFAOYSA-N
XLogP3.79
TPSA92.28 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.17
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 43999558
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-(4-ethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 43998592
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-9H-xanthene-9-carboxamide
CID 43997822
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)thiophene-2-carboxamide
CID 18583398
N-[2-(dimethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 41099959
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)sulfonyl-N-(2-morpholin-4-ylethyl)butanamide
CID 43963028
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-(4-ethoxyphenoxy)-N-(2-morpholin-4-ylethyl)acetamide
CID 43997633
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2,5-dimethyl-N-(2-morpholin-4-ylethyl)pyrazole-3-carboxamide
CID 30607780
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-3,4-difluoro-N-(2-morpholin-4-ylethyl)benzamide
CID 43997087
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 43999841
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-1-benzofuran-2-carboxamide;hydrochloride
CID 44916080

Frequently Asked Questions

What is the IUPAC name of N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide?
The IUPAC name of N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide (CID 43963017) is N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide is COc1ccc(Cl)c2sc(N(CCN3CCOCC3)C(=O)C3CCN(S(=O)(=O)c4cccs4)CC3)nc12.
What is the InChIKey of N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide?
The InChIKey is CLWKMJIYIRPMBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN4O5S3/c1-33-19-5-4-18(25)22-21(19)26-24(36-22)29(11-10-27-12-14-34-15-13-27)23(30)17-6-8-28(9-7-17)37(31,32)20-3-2-16-35-20/h2-5,16-17H,6-15H2,1H3.
What are the key properties of N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide?
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide has a molecular weight of 585.17 g/mol, XLogP of 3.79, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 43963017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).