N-[2-(diethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide;hydrochloride

C26H34ClFN4O3S2 — CID 44925371

IUPACN-[2-(diethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide;hydrochloride
SMILESCCN(CC)CCN(C(=O)c1ccc(S(=O)(=O)N2CCCC(C)C2)cc1)c1nc2ccc(F)cc2s1.Cl
InChIInChI=1S/C26H33FN4O3S2.ClH/c1-4-29(5-2)15-16-31(26-28-23-13-10-21(27)17-24(23)35-26)25(32)20-8-11-22(12-9-20)36(33,34)30-14-6-7-19(3)18-30;/h8-13,17,19H,4-7,14-16,18H2,1-3H3;1H
InChIKeySRINTBOEMOKUKG-UHFFFAOYSA-N
MW569.17 g/mol
LogP5.27
Rot. Bonds9

About N-[2-(diethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide;hydrochloride

N-[2-(diethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide;hydrochloride (PubChem CID 44925371) has the molecular formula C26H34ClFN4O3S2 and a molecular weight of 569.17 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(diethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide;hydrochloride
PubChem CID44925371
Molecular FormulaC26H34ClFN4O3S2
Molecular Weight569.17 g/mol
Exact Mass568.17
IUPAC NameN-[2-(diethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide;hydrochloride
SMILESCCN(CC)CCN(C(=O)c1ccc(S(=O)(=O)N2CCCC(C)C2)cc1)c1nc2ccc(F)cc2s1.Cl
InChIInChI=1S/C26H33FN4O3S2.ClH/c1-4-29(5-2)15-16-31(26-28-23-13-10-21(27)17-24(23)35-26)25(32)20-8-11-22(12-9-20)36(33,34)30-14-6-7-19(3)18-30;/h8-13,17,19H,4-7,14-16,18H2,1-3H3;1H
InChIKeySRINTBOEMOKUKG-UHFFFAOYSA-N
XLogP5.27
TPSA73.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.17
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(diethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-4-(4-methylpiperidin-1-yl)sulfonylbenzamide;hydrochloride
CID 44925369
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-(3-methylpiperidin-1-yl)sulfonylbenzamide
CID 43958608
N-[2-(diethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide
CID 43959658
N-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-4-pyrrolidin-1-ylsulfonylbenzamide
CID 41344847
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide;hydrochloride
CID 44925481
N-[2-(diethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide
CID 43959758
4-(azepan-1-ylsulfonyl)-N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 24892606
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-piperidin-1-ylsulfonylbenzamide
CID 43959420
N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]-4-(3-methylpiperidin-1-yl)sulfonylbenzamide
CID 44943288
N-(5-chloro-1,3-benzothiazol-2-yl)-N-ethyl-4-(3-methylpiperidin-1-yl)sulfonylbenzamide
CID 16546951
N-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-(3-methylpiperidin-1-yl)sulfonylbenzamide
CID 43985919
4-(azepan-1-ylsulfonyl)-N-(1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]benzamide;hydrochloride
CID 44922743

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide;hydrochloride?
The IUPAC name of N-[2-(diethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide;hydrochloride (CID 44925371) is N-[2-(diethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide;hydrochloride.
What is the SMILES notation for N-[2-(diethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide;hydrochloride?
The canonical SMILES for N-[2-(diethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide;hydrochloride is CCN(CC)CCN(C(=O)c1ccc(S(=O)(=O)N2CCCC(C)C2)cc1)c1nc2ccc(F)cc2s1.Cl.
What is the InChIKey of N-[2-(diethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide;hydrochloride?
The InChIKey is SRINTBOEMOKUKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33FN4O3S2.ClH/c1-4-29(5-2)15-16-31(26-28-23-13-10-21(27)17-24(23)35-26)25(32)20-8-11-22(12-9-20)36(33,34)30-14-6-7-19(3)18-30;/h8-13,17,19H,4-7,14-16,18H2,1-3H3;1H.
What are the key properties of N-[2-(diethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide;hydrochloride?
N-[2-(diethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide;hydrochloride has a molecular weight of 569.17 g/mol, XLogP of 5.27, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide;hydrochloride is sourced from PubChem (CID 44925371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).