N-(4,6-dimethoxy-1,3-benzothiazol-2-yl)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide

C22H25N3O5S2 — CID 4161079

IUPACN-(4,6-dimethoxy-1,3-benzothiazol-2-yl)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide
SMILESCOc1cc(OC)c2nc(NC(=O)c3ccc(S(=O)(=O)N4CCCC(C)C4)cc3)sc2c1
InChIInChI=1S/C22H25N3O5S2/c1-14-5-4-10-25(13-14)32(27,28)17-8-6-15(7-9-17)21(26)24-22-23-20-18(30-3)11-16(29-2)12-19(20)31-22/h6-9,11-12,14H,4-5,10,13H2,1-3H3,(H,23,24,26)
InChIKeyKKBWIJIRKSPYDY-UHFFFAOYSA-N
MW475.59 g/mol
LogP3.99
Rot. Bonds6

About N-(4,6-dimethoxy-1,3-benzothiazol-2-yl)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide

N-(4,6-dimethoxy-1,3-benzothiazol-2-yl)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide (PubChem CID 4161079) has the molecular formula C22H25N3O5S2 and a molecular weight of 475.59 g/mol. Its IUPAC name is N-(4,6-dimethoxy-1,3-benzothiazol-2-yl)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide.

Molecular Properties

Compound NameN-(4,6-dimethoxy-1,3-benzothiazol-2-yl)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide
PubChem CID4161079
Molecular FormulaC22H25N3O5S2
Molecular Weight475.59 g/mol
Exact Mass475.12
IUPAC NameN-(4,6-dimethoxy-1,3-benzothiazol-2-yl)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide
SMILESCOc1cc(OC)c2nc(NC(=O)c3ccc(S(=O)(=O)N4CCCC(C)C4)cc3)sc2c1
InChIInChI=1S/C22H25N3O5S2/c1-14-5-4-10-25(13-14)32(27,28)17-8-6-15(7-9-17)21(26)24-22-23-20-18(30-3)11-16(29-2)12-19(20)31-22/h6-9,11-12,14H,4-5,10,13H2,1-3H3,(H,23,24,26)
InChIKeyKKBWIJIRKSPYDY-UHFFFAOYSA-N
XLogP3.99
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.59
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N'-(4-methoxy-1,3-benzothiazol-2-yl)-4-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzohydrazide
CID 41043711
N'-(6-methoxy-1,3-benzothiazol-2-yl)-4-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzohydrazide
CID 41043740
4-methoxy-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]benzamide
CID 17311372
4-(3-methylpiperidin-1-yl)sulfonyl-N-(7-methyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-2-yl)benzamide
CID 3333979
3,5-dimethoxy-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]benzamide
CID 17311561
N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide
CID 4228919
N-[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-4-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzamide
CID 41059634
3,4,5-trimethoxy-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]benzamide
CID 17311736
4-[bis(2-methoxyethyl)sulfamoyl]-N-(4,6-dimethoxy-1,3-benzothiazol-2-yl)benzamide
CID 3299690
N-(3-ethyl-4,6-dimethoxy-1,3-benzothiazol-2-ylidene)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide
CID 3523430
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 16829248
N-[4-(5-bromothiophen-2-yl)-1,3-thiazol-2-yl]-4-(3-methylpiperidin-1-yl)sulfonylbenzamide
CID 3624200

Frequently Asked Questions

What is the IUPAC name of N-(4,6-dimethoxy-1,3-benzothiazol-2-yl)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide?
The IUPAC name of N-(4,6-dimethoxy-1,3-benzothiazol-2-yl)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide (CID 4161079) is N-(4,6-dimethoxy-1,3-benzothiazol-2-yl)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide.
What is the SMILES notation for N-(4,6-dimethoxy-1,3-benzothiazol-2-yl)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide?
The canonical SMILES for N-(4,6-dimethoxy-1,3-benzothiazol-2-yl)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide is COc1cc(OC)c2nc(NC(=O)c3ccc(S(=O)(=O)N4CCCC(C)C4)cc3)sc2c1.
What is the InChIKey of N-(4,6-dimethoxy-1,3-benzothiazol-2-yl)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide?
The InChIKey is KKBWIJIRKSPYDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O5S2/c1-14-5-4-10-25(13-14)32(27,28)17-8-6-15(7-9-17)21(26)24-22-23-20-18(30-3)11-16(29-2)12-19(20)31-22/h6-9,11-12,14H,4-5,10,13H2,1-3H3,(H,23,24,26).
What are the key properties of N-(4,6-dimethoxy-1,3-benzothiazol-2-yl)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide?
N-(4,6-dimethoxy-1,3-benzothiazol-2-yl)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide has a molecular weight of 475.59 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,6-dimethoxy-1,3-benzothiazol-2-yl)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide is sourced from PubChem (CID 4161079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).