N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)-4-piperidin-1-ylsulfonylbenzamide

C25H29N3O4S3 — CID 44948384

IUPACN-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)-4-piperidin-1-ylsulfonylbenzamide
SMILESCSc1cccc2sc(N(CC3CCCO3)C(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)nc12
InChIInChI=1S/C25H29N3O4S3/c1-33-21-8-5-9-22-23(21)26-25(34-22)28(17-19-7-6-16-32-19)24(29)18-10-12-20(13-11-18)35(30,31)27-14-3-2-4-15-27/h5,8-13,19H,2-4,6-7,14-17H2,1H3
InChIKeyDPHZGXLVBWKUQM-UHFFFAOYSA-N
MW531.73 g/mol
LogP5.02
Rot. Bonds7

About N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)-4-piperidin-1-ylsulfonylbenzamide

N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)-4-piperidin-1-ylsulfonylbenzamide (PubChem CID 44948384) has the molecular formula C25H29N3O4S3 and a molecular weight of 531.73 g/mol. Its IUPAC name is N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)-4-piperidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)-4-piperidin-1-ylsulfonylbenzamide
PubChem CID44948384
Molecular FormulaC25H29N3O4S3
Molecular Weight531.73 g/mol
Exact Mass531.13
IUPAC NameN-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)-4-piperidin-1-ylsulfonylbenzamide
SMILESCSc1cccc2sc(N(CC3CCCO3)C(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)nc12
InChIInChI=1S/C25H29N3O4S3/c1-33-21-8-5-9-22-23(21)26-25(34-22)28(17-19-7-6-16-32-19)24(29)18-10-12-20(13-11-18)35(30,31)27-14-3-2-4-15-27/h5,8-13,19H,2-4,6-7,14-17H2,1H3
InChIKeyDPHZGXLVBWKUQM-UHFFFAOYSA-N
XLogP5.02
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.73
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 8702954
4-methoxy-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 8702981
3-(azepan-1-ylsulfonyl)-N-(1,3-benzothiazol-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 41167603
3-methoxy-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 8702978
N-[2-(dimethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-4-piperidin-1-ylsulfonylbenzamide
CID 41343579
N-[2-(dimethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-4-piperidin-1-ylsulfonylbenzamide
CID 18563799
N-(1,3-benzothiazol-2-yl)-1-(2-methylsulfanylphenyl)sulfonyl-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide
CID 16935055
N-(oxolan-2-ylmethyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-4-propan-2-ylsulfanylbenzamide
CID 43989852
4-(azepan-1-ylsulfonyl)-N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]benzamide;hydrochloride
CID 44926240
4-(azepan-1-ylsulfonyl)-N-[3-(dimethylamino)propyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44930257
4-(azepan-1-ylsulfonyl)-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 16831086
N-[2-(dimethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-4-[methyl-[[(2S)-oxolan-2-yl]methyl]sulfamoyl]benzamide
CID 42428145

Frequently Asked Questions

What is the IUPAC name of N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)-4-piperidin-1-ylsulfonylbenzamide?
The IUPAC name of N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)-4-piperidin-1-ylsulfonylbenzamide (CID 44948384) is N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)-4-piperidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)-4-piperidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)-4-piperidin-1-ylsulfonylbenzamide is CSc1cccc2sc(N(CC3CCCO3)C(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)nc12.
What is the InChIKey of N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)-4-piperidin-1-ylsulfonylbenzamide?
The InChIKey is DPHZGXLVBWKUQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O4S3/c1-33-21-8-5-9-22-23(21)26-25(34-22)28(17-19-7-6-16-32-19)24(29)18-10-12-20(13-11-18)35(30,31)27-14-3-2-4-15-27/h5,8-13,19H,2-4,6-7,14-17H2,1H3.
What are the key properties of N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)-4-piperidin-1-ylsulfonylbenzamide?
N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)-4-piperidin-1-ylsulfonylbenzamide has a molecular weight of 531.73 g/mol, XLogP of 5.02, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)-4-piperidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 44948384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).