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

C31H26N4O5S2 — CID 43966193

IUPACN-(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
SMILESO=C(c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1)N(Cc1cccnc1)c1nc2cc3c(cc2s1)OCCO3
InChIInChI=1S/C31H26N4O5S2/c36-30(23-7-9-25(10-8-23)42(37,38)34-13-11-22-5-1-2-6-24(22)20-34)35(19-21-4-3-12-32-18-21)31-33-26-16-27-28(17-29(26)41-31)40-15-14-39-27/h1-10,12,16-18H,11,13-15,19-20H2
InChIKeyXXVTYQHJXSIRNH-UHFFFAOYSA-N
MW598.71 g/mol
LogP5.06
Rot. Bonds6

About 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

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 (PubChem CID 43966193) has the molecular formula C31H26N4O5S2 and a molecular weight of 598.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(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
PubChem CID43966193
Molecular FormulaC31H26N4O5S2
Molecular Weight598.71 g/mol
Exact Mass598.13
IUPAC NameN-(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
SMILESO=C(c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1)N(Cc1cccnc1)c1nc2cc3c(cc2s1)OCCO3
InChIInChI=1S/C31H26N4O5S2/c36-30(23-7-9-25(10-8-23)42(37,38)34-13-11-22-5-1-2-6-24(22)20-34)35(19-21-4-3-12-32-18-21)31-33-26-16-27-28(17-29(26)41-31)40-15-14-39-27/h1-10,12,16-18H,11,13-15,19-20H2
InChIKeyXXVTYQHJXSIRNH-UHFFFAOYSA-N
XLogP5.06
TPSA101.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.71
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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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
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-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-piperidin-1-ylsulfonyl-N-(pyridin-3-ylmethyl)benzamide
CID 43966148
4-[benzyl(ethyl)sulfamoyl]-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 43966209
N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-4-methyl-N-(pyridin-3-ylmethyl)benzamide
CID 18572572
4-[bis(2-cyanoethyl)sulfamoyl]-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 43966185
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(pyridin-3-ylmethyl)benzamide
CID 43995110
4-(2,3-dihydroindol-1-ylsulfonyl)-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 43968029
4-(2,3-dihydroindol-1-ylsulfonyl)-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 43966261
N-(6-ethyl-1,3-benzothiazol-2-yl)-4-morpholin-4-ylsulfonyl-N-(pyridin-3-ylmethyl)benzamide
CID 40983252
4-(azepan-1-ylsulfonyl)-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 43966227
N-(6-methoxy-1,3-benzothiazol-2-yl)-4-morpholin-4-ylsulfonyl-N-(pyridin-3-ylmethyl)benzamide
CID 43965826

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1)N(Cc1cccnc1)c1nc2cc3c(cc2s1)OCCO3.
What is the InChIKey of 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?
The InChIKey is XXVTYQHJXSIRNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26N4O5S2/c36-30(23-7-9-25(10-8-23)42(37,38)34-13-11-22-5-1-2-6-24(22)20-34)35(19-21-4-3-12-32-18-21)31-33-26-16-27-28(17-29(26)41-31)40-15-14-39-27/h1-10,12,16-18H,11,13-15,19-20H2.
What are the key properties of 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?
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 has a molecular weight of 598.71 g/mol, XLogP of 5.06, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 43966193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).