N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-(2-ethylpiperidin-1-yl)sulfonylbenzamide

C23H27N3O3S2 — CID 4616707

IUPACN-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-(2-ethylpiperidin-1-yl)sulfonylbenzamide
SMILESCCC1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2nc3c(C)ccc(C)c3s2)cc1
InChIInChI=1S/C23H27N3O3S2/c1-4-18-7-5-6-14-26(18)31(28,29)19-12-10-17(11-13-19)22(27)25-23-24-20-15(2)8-9-16(3)21(20)30-23/h8-13,18H,4-7,14H2,1-3H3,(H,24,25,27)
InChIKeyLCZUPGZTQGYWRU-UHFFFAOYSA-N
MW457.62 g/mol
LogP5.12
Rot. Bonds5

About N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-(2-ethylpiperidin-1-yl)sulfonylbenzamide

N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-(2-ethylpiperidin-1-yl)sulfonylbenzamide (PubChem CID 4616707) has the molecular formula C23H27N3O3S2 and a molecular weight of 457.62 g/mol. Its IUPAC name is N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-(2-ethylpiperidin-1-yl)sulfonylbenzamide.

Molecular Properties

Compound NameN-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-(2-ethylpiperidin-1-yl)sulfonylbenzamide
PubChem CID4616707
Molecular FormulaC23H27N3O3S2
Molecular Weight457.62 g/mol
Exact Mass457.15
IUPAC NameN-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-(2-ethylpiperidin-1-yl)sulfonylbenzamide
SMILESCCC1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2nc3c(C)ccc(C)c3s2)cc1
InChIInChI=1S/C23H27N3O3S2/c1-4-18-7-5-6-14-26(18)31(28,29)19-12-10-17(11-13-19)22(27)25-23-24-20-15(2)8-9-16(3)21(20)30-23/h8-13,18H,4-7,14H2,1-3H3,(H,24,25,27)
InChIKeyLCZUPGZTQGYWRU-UHFFFAOYSA-N
XLogP5.12
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.62
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(2-ethylpiperidin-1-yl)sulfonyl-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide
CID 4616708
N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzamide
CID 41066616
N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-(2-ethylpiperidin-1-yl)sulfonylbenzamide
CID 16823108
N-(4-ethyl-1,3-benzothiazol-2-yl)-4-(2-ethylpiperidin-1-yl)sulfonylbenzamide
CID 16825437
4-(2-ethylpiperidin-1-yl)sulfonyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
CID 5055376
N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]-4-(2-ethylpiperidin-1-yl)sulfonylbenzamide
CID 4180781
4-(2-ethylpiperidin-1-yl)sulfonyl-N-(2-methylphenyl)benzamide
CID 109061511
4-(2-ethylpiperidin-1-yl)sulfonyl-N-(6-propan-2-yl-1,3-benzothiazol-2-yl)benzamide
CID 16825438
N'-(5,7-dimethyl-1,3-benzothiazol-2-yl)-4-(2-ethylpiperidin-1-yl)sulfonylbenzohydrazide
CID 16825115
N'-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4-[(2R)-2-ethylpiperidin-1-yl]sulfonylbenzohydrazide
CID 41043781
4-(2-ethylpiperidin-1-yl)sulfonyl-N-(5-nitro-1,3-benzothiazol-2-yl)benzamide
CID 16850523
4-[(2S)-2-ethylpiperidin-1-yl]sulfonyl-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)benzamide
CID 92693382

Frequently Asked Questions

What is the IUPAC name of N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-(2-ethylpiperidin-1-yl)sulfonylbenzamide?
The IUPAC name of N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-(2-ethylpiperidin-1-yl)sulfonylbenzamide (CID 4616707) is N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-(2-ethylpiperidin-1-yl)sulfonylbenzamide.
What is the SMILES notation for N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-(2-ethylpiperidin-1-yl)sulfonylbenzamide?
The canonical SMILES for N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-(2-ethylpiperidin-1-yl)sulfonylbenzamide is CCC1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2nc3c(C)ccc(C)c3s2)cc1.
What is the InChIKey of N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-(2-ethylpiperidin-1-yl)sulfonylbenzamide?
The InChIKey is LCZUPGZTQGYWRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3S2/c1-4-18-7-5-6-14-26(18)31(28,29)19-12-10-17(11-13-19)22(27)25-23-24-20-15(2)8-9-16(3)21(20)30-23/h8-13,18H,4-7,14H2,1-3H3,(H,24,25,27).
What are the key properties of N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-(2-ethylpiperidin-1-yl)sulfonylbenzamide?
N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-(2-ethylpiperidin-1-yl)sulfonylbenzamide has a molecular weight of 457.62 g/mol, XLogP of 5.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-(2-ethylpiperidin-1-yl)sulfonylbenzamide is sourced from PubChem (CID 4616707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).