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

C30H35ClN4O4S2 — CID 44925128

IUPACN-[2-(diethylamino)ethyl]-4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
SMILESCCN(CC)CCN(C(=O)c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1)c1nc2ccc(OC)cc2s1.Cl
InChIInChI=1S/C30H34N4O4S2.ClH/c1-4-32(5-2)19-20-33(30-31-26-17-14-24(38-3)21-28(26)39-30)29(35)23-12-15-25(16-13-23)40(36,37)34-18-8-10-22-9-6-7-11-27(22)34;/h6-7,9,11-17,21H,4-5,8,10,18-20H2,1-3H3;1H
InChIKeyGVRIVBVVVATKGH-UHFFFAOYSA-N
MW615.22 g/mol
LogP5.86
Rot. Bonds10

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

N-[2-(diethylamino)ethyl]-4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride (PubChem CID 44925128) has the molecular formula C30H35ClN4O4S2 and a molecular weight of 615.22 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(diethylamino)ethyl]-4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
PubChem CID44925128
Molecular FormulaC30H35ClN4O4S2
Molecular Weight615.22 g/mol
Exact Mass614.18
IUPAC NameN-[2-(diethylamino)ethyl]-4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
SMILESCCN(CC)CCN(C(=O)c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1)c1nc2ccc(OC)cc2s1.Cl
InChIInChI=1S/C30H34N4O4S2.ClH/c1-4-32(5-2)19-20-33(30-31-26-17-14-24(38-3)21-28(26)39-30)29(35)23-12-15-25(16-13-23)40(36,37)34-18-8-10-22-9-6-7-11-27(22)34;/h6-7,9,11-17,21H,4-5,8,10,18-20H2,1-3H3;1H
InChIKeyGVRIVBVVVATKGH-UHFFFAOYSA-N
XLogP5.86
TPSA83.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.22
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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-[3-(dimethylamino)propyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44929661
4-(2,3-dihydroindol-1-ylsulfonyl)-N-[2-(dimethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44923022
N-[2-(diethylamino)ethyl]-4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)benzamide
CID 43962917
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
4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 43987898
N-[2-(diethylamino)ethyl]-4-ethylsulfonyl-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44927961
N-[2-(diethylamino)ethyl]-4-(2,3-dihydroindol-1-ylsulfonyl)-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44925978
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-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-[2-(dimethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 18563788
4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-[3-(dimethylamino)propyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 24891964
N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-piperidin-1-ylsulfonylbenzamide
CID 43959314

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride?
The IUPAC name of N-[2-(diethylamino)ethyl]-4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride (CID 44925128) is N-[2-(diethylamino)ethyl]-4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride.
What is the SMILES notation for N-[2-(diethylamino)ethyl]-4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride?
The canonical SMILES for N-[2-(diethylamino)ethyl]-4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride is CCN(CC)CCN(C(=O)c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1)c1nc2ccc(OC)cc2s1.Cl.
What is the InChIKey of N-[2-(diethylamino)ethyl]-4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride?
The InChIKey is GVRIVBVVVATKGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O4S2.ClH/c1-4-32(5-2)19-20-33(30-31-26-17-14-24(38-3)21-28(26)39-30)29(35)23-12-15-25(16-13-23)40(36,37)34-18-8-10-22-9-6-7-11-27(22)34;/h6-7,9,11-17,21H,4-5,8,10,18-20H2,1-3H3;1H.
What are the key properties of N-[2-(diethylamino)ethyl]-4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride?
N-[2-(diethylamino)ethyl]-4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride has a molecular weight of 615.22 g/mol, XLogP of 5.86, 10 rotatable bonds, 0 hydrogen bond donors, and 7 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-(6-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride is sourced from PubChem (CID 44925128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).