N-[3-(dimethylamino)propyl]-4-(2-ethylpiperidin-1-yl)sulfonyl-N-(4-fluoro-1,3-benzothiazol-2-yl)benzamide

C26H33FN4O3S2 — CID 43963894

IUPACN-[3-(dimethylamino)propyl]-4-(2-ethylpiperidin-1-yl)sulfonyl-N-(4-fluoro-1,3-benzothiazol-2-yl)benzamide
SMILESCCC1CCCCN1S(=O)(=O)c1ccc(C(=O)N(CCCN(C)C)c2nc3c(F)cccc3s2)cc1
InChIInChI=1S/C26H33FN4O3S2/c1-4-20-9-5-6-18-31(20)36(33,34)21-14-12-19(13-15-21)25(32)30(17-8-16-29(2)3)26-28-24-22(27)10-7-11-23(24)35-26/h7,10-15,20H,4-6,8-9,16-18H2,1-3H3
InChIKeyXOFPWVWWFWGMDQ-UHFFFAOYSA-N
MW532.71 g/mol
LogP4.99
Rot. Bonds9

About N-[3-(dimethylamino)propyl]-4-(2-ethylpiperidin-1-yl)sulfonyl-N-(4-fluoro-1,3-benzothiazol-2-yl)benzamide

N-[3-(dimethylamino)propyl]-4-(2-ethylpiperidin-1-yl)sulfonyl-N-(4-fluoro-1,3-benzothiazol-2-yl)benzamide (PubChem CID 43963894) has the molecular formula C26H33FN4O3S2 and a molecular weight of 532.71 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-4-(2-ethylpiperidin-1-yl)sulfonyl-N-(4-fluoro-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

Compound NameN-[3-(dimethylamino)propyl]-4-(2-ethylpiperidin-1-yl)sulfonyl-N-(4-fluoro-1,3-benzothiazol-2-yl)benzamide
PubChem CID43963894
Molecular FormulaC26H33FN4O3S2
Molecular Weight532.71 g/mol
Exact Mass532.20
IUPAC NameN-[3-(dimethylamino)propyl]-4-(2-ethylpiperidin-1-yl)sulfonyl-N-(4-fluoro-1,3-benzothiazol-2-yl)benzamide
SMILESCCC1CCCCN1S(=O)(=O)c1ccc(C(=O)N(CCCN(C)C)c2nc3c(F)cccc3s2)cc1
InChIInChI=1S/C26H33FN4O3S2/c1-4-20-9-5-6-18-31(20)36(33,34)21-14-12-19(13-15-21)25(32)30(17-8-16-29(2)3)26-28-24-22(27)10-7-11-23(24)35-26/h7,10-15,20H,4-6,8-9,16-18H2,1-3H3
InChIKeyXOFPWVWWFWGMDQ-UHFFFAOYSA-N
XLogP4.99
TPSA73.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.71
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(dimethylamino)ethyl]-4-(2-ethylpiperidin-1-yl)sulfonyl-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide
CID 43958727
N-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide
CID 43959811
N-[2-(dimethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-4-piperidin-1-ylsulfonylbenzamide
CID 18563799
N-[2-(diethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-(2-ethylpiperidin-1-yl)sulfonylbenzamide
CID 43959777
N-[2-(dimethylamino)ethyl]-4-(2-ethylpiperidin-1-yl)sulfonyl-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide
CID 43958585
N-[3-(dimethylamino)propyl]-4-(2-ethylpiperidin-1-yl)sulfonyl-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44931333
N-[3-(dimethylamino)propyl]-4-(2-ethylpiperidin-1-yl)sulfonyl-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44929690
N-[2-(dimethylamino)ethyl]-4-(2-ethylpiperidin-1-yl)sulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 43958506
N-(1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-(2-ethylpiperidin-1-yl)sulfonylbenzamide
CID 43985891
N-[2-(dimethylamino)ethyl]-4-(2-ethylpiperidin-1-yl)sulfonyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44947258
N-benzyl-4-(2-ethylpiperidin-1-yl)sulfonyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)benzamide
CID 43989945
N-[2-(dimethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-(2-ethylpiperidin-1-yl)sulfonylbenzamide;hydrochloride
CID 44924104

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-4-(2-ethylpiperidin-1-yl)sulfonyl-N-(4-fluoro-1,3-benzothiazol-2-yl)benzamide?
The IUPAC name of N-[3-(dimethylamino)propyl]-4-(2-ethylpiperidin-1-yl)sulfonyl-N-(4-fluoro-1,3-benzothiazol-2-yl)benzamide (CID 43963894) is N-[3-(dimethylamino)propyl]-4-(2-ethylpiperidin-1-yl)sulfonyl-N-(4-fluoro-1,3-benzothiazol-2-yl)benzamide.
What is the SMILES notation for N-[3-(dimethylamino)propyl]-4-(2-ethylpiperidin-1-yl)sulfonyl-N-(4-fluoro-1,3-benzothiazol-2-yl)benzamide?
The canonical SMILES for N-[3-(dimethylamino)propyl]-4-(2-ethylpiperidin-1-yl)sulfonyl-N-(4-fluoro-1,3-benzothiazol-2-yl)benzamide is CCC1CCCCN1S(=O)(=O)c1ccc(C(=O)N(CCCN(C)C)c2nc3c(F)cccc3s2)cc1.
What is the InChIKey of N-[3-(dimethylamino)propyl]-4-(2-ethylpiperidin-1-yl)sulfonyl-N-(4-fluoro-1,3-benzothiazol-2-yl)benzamide?
The InChIKey is XOFPWVWWFWGMDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33FN4O3S2/c1-4-20-9-5-6-18-31(20)36(33,34)21-14-12-19(13-15-21)25(32)30(17-8-16-29(2)3)26-28-24-22(27)10-7-11-23(24)35-26/h7,10-15,20H,4-6,8-9,16-18H2,1-3H3.
What are the key properties of N-[3-(dimethylamino)propyl]-4-(2-ethylpiperidin-1-yl)sulfonyl-N-(4-fluoro-1,3-benzothiazol-2-yl)benzamide?
N-[3-(dimethylamino)propyl]-4-(2-ethylpiperidin-1-yl)sulfonyl-N-(4-fluoro-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 532.71 g/mol, XLogP of 4.99, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)propyl]-4-(2-ethylpiperidin-1-yl)sulfonyl-N-(4-fluoro-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 43963894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).