N-[2-(diethylamino)ethyl]-4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)benzamide

C31H36N4O3S2 — CID 43962917

IUPACN-[2-(diethylamino)ethyl]-4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)benzamide
SMILESCCN(CC)CCN(C(=O)c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1)c1nc2cc(C)c(C)cc2s1
InChIInChI=1S/C31H36N4O3S2/c1-5-33(6-2)18-19-34(31-32-27-20-22(3)23(4)21-29(27)39-31)30(36)25-13-15-26(16-14-25)40(37,38)35-17-9-11-24-10-7-8-12-28(24)35/h7-8,10,12-16,20-21H,5-6,9,11,17-19H2,1-4H3
InChIKeyYFOQHDPRTDKZPP-UHFFFAOYSA-N
MW576.79 g/mol
LogP6.04
Rot. Bonds9

About N-[2-(diethylamino)ethyl]-4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)benzamide

N-[2-(diethylamino)ethyl]-4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)benzamide (PubChem CID 43962917) has the molecular formula C31H36N4O3S2 and a molecular weight of 576.79 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

Compound NameN-[2-(diethylamino)ethyl]-4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)benzamide
PubChem CID43962917
Molecular FormulaC31H36N4O3S2
Molecular Weight576.79 g/mol
Exact Mass576.22
IUPAC NameN-[2-(diethylamino)ethyl]-4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)benzamide
SMILESCCN(CC)CCN(C(=O)c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1)c1nc2cc(C)c(C)cc2s1
InChIInChI=1S/C31H36N4O3S2/c1-5-33(6-2)18-19-34(31-32-27-20-22(3)23(4)21-29(27)39-31)30(36)25-13-15-26(16-14-25)40(37,38)35-17-9-11-24-10-7-8-12-28(24)35/h7-8,10,12-16,20-21H,5-6,9,11,17-19H2,1-4H3
InChIKeyYFOQHDPRTDKZPP-UHFFFAOYSA-N
XLogP6.04
TPSA73.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.79
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(diethylamino)ethyl]-4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)benzamide;hydrochloride
CID 44926358
N-[2-(diethylamino)ethyl]-4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44925128
N-[2-(diethylamino)ethyl]-4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(5-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44926659
4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 43988321
4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
CID 44937145
N-[2-(diethylamino)ethyl]-4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44926021
4-(2,3-dihydroindol-1-ylsulfonyl)-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 43999892
N-[2-(diethylamino)ethyl]-4-(2,3-dihydroindol-1-ylsulfonyl)-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44925978
4-(2,3-dihydroindol-1-ylsulfonyl)-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 43968029
N-[2-(diethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-morpholin-4-ylsulfonylbenzamide
CID 43962907
4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-[3-(dimethylamino)propyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide
CID 43964191
4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-[3-(dimethylamino)propyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44929661

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)benzamide?
The IUPAC name of N-[2-(diethylamino)ethyl]-4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)benzamide (CID 43962917) is N-[2-(diethylamino)ethyl]-4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)benzamide.
What is the SMILES notation for N-[2-(diethylamino)ethyl]-4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)benzamide?
The canonical SMILES for N-[2-(diethylamino)ethyl]-4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)benzamide is CCN(CC)CCN(C(=O)c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1)c1nc2cc(C)c(C)cc2s1.
What is the InChIKey of N-[2-(diethylamino)ethyl]-4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)benzamide?
The InChIKey is YFOQHDPRTDKZPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O3S2/c1-5-33(6-2)18-19-34(31-32-27-20-22(3)23(4)21-29(27)39-31)30(36)25-13-15-26(16-14-25)40(37,38)35-17-9-11-24-10-7-8-12-28(24)35/h7-8,10,12-16,20-21H,5-6,9,11,17-19H2,1-4H3.
What are the key properties of N-[2-(diethylamino)ethyl]-4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)benzamide?
N-[2-(diethylamino)ethyl]-4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 576.79 g/mol, XLogP of 6.04, 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]-4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 43962917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).