N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-piperidin-1-ylsulfonyl-N-(pyridin-3-ylmethyl)benzamide

C26H24N4O5S2 — CID 43966148

IUPACN-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-piperidin-1-ylsulfonyl-N-(pyridin-3-ylmethyl)benzamide
SMILESO=C(c1ccc(S(=O)(=O)N2CCCCC2)cc1)N(Cc1cccnc1)c1nc2cc3c(cc2s1)OCO3
InChIInChI=1S/C26H24N4O5S2/c31-25(19-6-8-20(9-7-19)37(32,33)29-11-2-1-3-12-29)30(16-18-5-4-10-27-15-18)26-28-21-13-22-23(35-17-34-22)14-24(21)36-26/h4-10,13-15H,1-3,11-12,16-17H2
InChIKeyNLWHPDZHADGDRR-UHFFFAOYSA-N
MW536.64 g/mol
LogP4.44
Rot. Bonds6

About N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-piperidin-1-ylsulfonyl-N-(pyridin-3-ylmethyl)benzamide

N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-piperidin-1-ylsulfonyl-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 43966148) has the molecular formula C26H24N4O5S2 and a molecular weight of 536.64 g/mol. Its IUPAC name is N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-piperidin-1-ylsulfonyl-N-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

Compound NameN-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-piperidin-1-ylsulfonyl-N-(pyridin-3-ylmethyl)benzamide
PubChem CID43966148
Molecular FormulaC26H24N4O5S2
Molecular Weight536.64 g/mol
Exact Mass536.12
IUPAC NameN-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-piperidin-1-ylsulfonyl-N-(pyridin-3-ylmethyl)benzamide
SMILESO=C(c1ccc(S(=O)(=O)N2CCCCC2)cc1)N(Cc1cccnc1)c1nc2cc3c(cc2s1)OCO3
InChIInChI=1S/C26H24N4O5S2/c31-25(19-6-8-20(9-7-19)37(32,33)29-11-2-1-3-12-29)30(16-18-5-4-10-27-15-18)26-28-21-13-22-23(35-17-34-22)14-24(21)36-26/h4-10,13-15H,1-3,11-12,16-17H2
InChIKeyNLWHPDZHADGDRR-UHFFFAOYSA-N
XLogP4.44
TPSA101.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.64
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 43966160
4-(azepan-1-ylsulfonyl)-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 43966227
N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(pyridin-3-ylmethyl)benzamide
CID 43966193
N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-methyl-N-(pyridin-3-ylmethyl)benzamide
CID 18572559
N-[2-(dimethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-pyrrolidin-1-ylsulfonylbenzamide;hydrochloride
CID 44924039
4-(azepan-1-ylsulfonyl)-N-(4-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 43966043
N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-4-pyrrolidin-1-ylsulfonylbenzamide
CID 40995950
N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(pyridin-3-ylmethyl)benzamide
CID 43966189
N-[3-(dimethylamino)propyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-piperidin-1-ylsulfonylbenzamide;hydrochloride
CID 24892085
N-(6-ethyl-1,3-benzothiazol-2-yl)-4-morpholin-4-ylsulfonyl-N-(pyridin-3-ylmethyl)benzamide
CID 40983252
N-(6-methoxy-1,3-benzothiazol-2-yl)-4-morpholin-4-ylsulfonyl-N-(pyridin-3-ylmethyl)benzamide
CID 43965826
4-(azepan-1-ylsulfonyl)-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide
CID 43958872

Frequently Asked Questions

What is the IUPAC name of N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-piperidin-1-ylsulfonyl-N-(pyridin-3-ylmethyl)benzamide?
The IUPAC name of N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-piperidin-1-ylsulfonyl-N-(pyridin-3-ylmethyl)benzamide (CID 43966148) is N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-piperidin-1-ylsulfonyl-N-(pyridin-3-ylmethyl)benzamide.
What is the SMILES notation for N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-piperidin-1-ylsulfonyl-N-(pyridin-3-ylmethyl)benzamide?
The canonical SMILES for N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-piperidin-1-ylsulfonyl-N-(pyridin-3-ylmethyl)benzamide is O=C(c1ccc(S(=O)(=O)N2CCCCC2)cc1)N(Cc1cccnc1)c1nc2cc3c(cc2s1)OCO3.
What is the InChIKey of N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-piperidin-1-ylsulfonyl-N-(pyridin-3-ylmethyl)benzamide?
The InChIKey is NLWHPDZHADGDRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O5S2/c31-25(19-6-8-20(9-7-19)37(32,33)29-11-2-1-3-12-29)30(16-18-5-4-10-27-15-18)26-28-21-13-22-23(35-17-34-22)14-24(21)36-26/h4-10,13-15H,1-3,11-12,16-17H2.
What are the key properties of N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-piperidin-1-ylsulfonyl-N-(pyridin-3-ylmethyl)benzamide?
N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-piperidin-1-ylsulfonyl-N-(pyridin-3-ylmethyl)benzamide has a molecular weight of 536.64 g/mol, XLogP of 4.44, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-piperidin-1-ylsulfonyl-N-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 43966148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).