N-(1,3-benzothiazol-2-yl)-1-(2-methylsulfanylphenyl)sulfonyl-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide

C25H29N3O4S3 — CID 16935055

IUPACN-(1,3-benzothiazol-2-yl)-1-(2-methylsulfanylphenyl)sulfonyl-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide
SMILESCSc1ccccc1S(=O)(=O)N1CCC(C(=O)N(CC2CCCO2)c2nc3ccccc3s2)CC1
InChIInChI=1S/C25H29N3O4S3/c1-33-22-10-4-5-11-23(22)35(30,31)27-14-12-18(13-15-27)24(29)28(17-19-7-6-16-32-19)25-26-20-8-2-3-9-21(20)34-25/h2-5,8-11,18-19H,6-7,12-17H2,1H3
InChIKeyUTHCXYLJPAUFFL-UHFFFAOYSA-N
MW531.73 g/mol
LogP4.63
Rot. Bonds7

About N-(1,3-benzothiazol-2-yl)-1-(2-methylsulfanylphenyl)sulfonyl-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide

N-(1,3-benzothiazol-2-yl)-1-(2-methylsulfanylphenyl)sulfonyl-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide (PubChem CID 16935055) has the molecular formula C25H29N3O4S3 and a molecular weight of 531.73 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-1-(2-methylsulfanylphenyl)sulfonyl-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-1-(2-methylsulfanylphenyl)sulfonyl-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide
PubChem CID16935055
Molecular FormulaC25H29N3O4S3
Molecular Weight531.73 g/mol
Exact Mass531.13
IUPAC NameN-(1,3-benzothiazol-2-yl)-1-(2-methylsulfanylphenyl)sulfonyl-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide
SMILESCSc1ccccc1S(=O)(=O)N1CCC(C(=O)N(CC2CCCO2)c2nc3ccccc3s2)CC1
InChIInChI=1S/C25H29N3O4S3/c1-33-22-10-4-5-11-23(22)35(30,31)27-14-12-18(13-15-27)24(29)28(17-19-7-6-16-32-19)25-26-20-8-2-3-9-21(20)34-25/h2-5,8-11,18-19H,6-7,12-17H2,1H3
InChIKeyUTHCXYLJPAUFFL-UHFFFAOYSA-N
XLogP4.63
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.73
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1,3-benzothiazol-2-yl)-2-(2-methylphenyl)sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 35770350
3-(azepan-1-ylsulfonyl)-N-(1,3-benzothiazol-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 41167603
N-(1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonyl-N-(oxolan-2-ylmethyl)pyrrolidine-2-carboxamide
CID 16827943
(2R)-N-(1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonyl-N-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2-carboxamide
CID 51451929
N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)-4-piperidin-1-ylsulfonylbenzamide
CID 44948384
(3S)-N-(1,3-benzothiazol-2-yl)-1-benzyl-5-oxo-N-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-3-carboxamide
CID 52895344
N-(1,3-benzothiazol-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]-9H-xanthene-9-carboxamide
CID 30705944
N-(1,3-benzothiazol-2-yl)-2-(2-chlorophenoxy)-N-(oxolan-2-ylmethyl)acetamide
CID 4813469
N-(1,3-benzothiazol-2-yl)-2-(4-chloro-3-methylphenoxy)-N-(oxolan-2-ylmethyl)acetamide
CID 4016010
N-(1,3-benzothiazol-2-yl)-3,6-dichloro-N-[[(2S)-oxolan-2-yl]methyl]pyridine-2-carboxamide
CID 26116057
N-(1,3-benzothiazol-2-yl)-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(oxolan-2-ylmethyl)propanamide
CID 42906762
N-(1,3-benzothiazol-2-yl)-2-butylsulfanyl-N-(oxolan-2-ylmethyl)propanamide
CID 60546139

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-1-(2-methylsulfanylphenyl)sulfonyl-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-1-(2-methylsulfanylphenyl)sulfonyl-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide (CID 16935055) is N-(1,3-benzothiazol-2-yl)-1-(2-methylsulfanylphenyl)sulfonyl-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-1-(2-methylsulfanylphenyl)sulfonyl-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-1-(2-methylsulfanylphenyl)sulfonyl-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide is CSc1ccccc1S(=O)(=O)N1CCC(C(=O)N(CC2CCCO2)c2nc3ccccc3s2)CC1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-1-(2-methylsulfanylphenyl)sulfonyl-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide?
The InChIKey is UTHCXYLJPAUFFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O4S3/c1-33-22-10-4-5-11-23(22)35(30,31)27-14-12-18(13-15-27)24(29)28(17-19-7-6-16-32-19)25-26-20-8-2-3-9-21(20)34-25/h2-5,8-11,18-19H,6-7,12-17H2,1H3.
What are the key properties of N-(1,3-benzothiazol-2-yl)-1-(2-methylsulfanylphenyl)sulfonyl-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide?
N-(1,3-benzothiazol-2-yl)-1-(2-methylsulfanylphenyl)sulfonyl-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide has a molecular weight of 531.73 g/mol, XLogP of 4.63, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-1-(2-methylsulfanylphenyl)sulfonyl-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide is sourced from PubChem (CID 16935055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).