N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide

C26H34N4O6S3 — CID 43999558

IUPACN-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
SMILESCOc1ccc(OC)c2sc(N(CCCN3CCOCC3)C(=O)C3CCN(S(=O)(=O)c4cccs4)CC3)nc12
InChIInChI=1S/C26H34N4O6S3/c1-34-20-6-7-21(35-2)24-23(20)27-26(38-24)30(11-4-10-28-14-16-36-17-15-28)25(31)19-8-12-29(13-9-19)39(32,33)22-5-3-18-37-22/h3,5-7,18-19H,4,8-17H2,1-2H3
InChIKeyJGZJMALDRCBVSL-UHFFFAOYSA-N
MW594.78 g/mol
LogP3.53
Rot. Bonds10

About N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide

N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide (PubChem CID 43999558) has the molecular formula C26H34N4O6S3 and a molecular weight of 594.78 g/mol. Its IUPAC name is N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
PubChem CID43999558
Molecular FormulaC26H34N4O6S3
Molecular Weight594.78 g/mol
Exact Mass594.16
IUPAC NameN-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
SMILESCOc1ccc(OC)c2sc(N(CCCN3CCOCC3)C(=O)C3CCN(S(=O)(=O)c4cccs4)CC3)nc12
InChIInChI=1S/C26H34N4O6S3/c1-34-20-6-7-21(35-2)24-23(20)27-26(38-24)30(11-4-10-28-14-16-36-17-15-28)25(31)19-8-12-29(13-9-19)39(32,33)22-5-3-18-37-22/h3,5-7,18-19H,4,8-17H2,1-2H3
InChIKeyJGZJMALDRCBVSL-UHFFFAOYSA-N
XLogP3.53
TPSA101.51 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.78
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

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-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)-4-(4-methylpiperidin-1-yl)sulfonyl-N-(3-morpholin-4-ylpropyl)benzamide
CID 43999515
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)thiophene-2-carboxamide
CID 18583398
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 43999841
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 29072776
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-(4,7-dimethyl-1,3-benzothiazol-2-yl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 41099959
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-1-(5-chlorothiophen-2-yl)sulfonyl-N-(2-morpholin-4-ylethyl)pyrrolidine-2-carboxamide
CID 43963020
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 16830561
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)adamantane-1-carboxamide
CID 43999922
N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-pyrrolidin-1-ylsulfonylbenzamide;hydrochloride
CID 44936593

Frequently Asked Questions

What is the IUPAC name of N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide?
The IUPAC name of N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide (CID 43999558) is N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide is COc1ccc(OC)c2sc(N(CCCN3CCOCC3)C(=O)C3CCN(S(=O)(=O)c4cccs4)CC3)nc12.
What is the InChIKey of N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide?
The InChIKey is JGZJMALDRCBVSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O6S3/c1-34-20-6-7-21(35-2)24-23(20)27-26(38-24)30(11-4-10-28-14-16-36-17-15-28)25(31)19-8-12-29(13-9-19)39(32,33)22-5-3-18-37-22/h3,5-7,18-19H,4,8-17H2,1-2H3.
What are the key properties of N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide?
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide has a molecular weight of 594.78 g/mol, XLogP of 3.53, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 43999558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).