N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-thiophen-2-ylquinoline-4-carboxamide;hydrochloride

C29H31ClN4O3S2 — CID 44927226

IUPACN-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-thiophen-2-ylquinoline-4-carboxamide;hydrochloride
SMILESCCN(CC)CCN(C(=O)c1cc(-c2cccs2)nc2ccccc12)c1nc2c(OC)ccc(OC)c2s1.Cl
InChIInChI=1S/C29H30N4O3S2.ClH/c1-5-32(6-2)15-16-33(29-31-26-23(35-3)13-14-24(36-4)27(26)38-29)28(34)20-18-22(25-12-9-17-37-25)30-21-11-8-7-10-19(20)21;/h7-14,17-18H,5-6,15-16H2,1-4H3;1H
InChIKeyYLBGFPBNPMOSEP-UHFFFAOYSA-N
MW583.18 g/mol
LogP7.00
Rot. Bonds10

About N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-thiophen-2-ylquinoline-4-carboxamide;hydrochloride

N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-thiophen-2-ylquinoline-4-carboxamide;hydrochloride (PubChem CID 44927226) has the molecular formula C29H31ClN4O3S2 and a molecular weight of 583.18 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-thiophen-2-ylquinoline-4-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-thiophen-2-ylquinoline-4-carboxamide;hydrochloride
PubChem CID44927226
Molecular FormulaC29H31ClN4O3S2
Molecular Weight583.18 g/mol
Exact Mass582.15
IUPAC NameN-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-thiophen-2-ylquinoline-4-carboxamide;hydrochloride
SMILESCCN(CC)CCN(C(=O)c1cc(-c2cccs2)nc2ccccc12)c1nc2c(OC)ccc(OC)c2s1.Cl
InChIInChI=1S/C29H30N4O3S2.ClH/c1-5-32(6-2)15-16-33(29-31-26-23(35-3)13-14-24(36-4)27(26)38-29)28(34)20-18-22(25-12-9-17-37-25)30-21-11-8-7-10-19(20)21;/h7-14,17-18H,5-6,15-16H2,1-4H3;1H
InChIKeyYLBGFPBNPMOSEP-UHFFFAOYSA-N
XLogP7.00
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.18
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-thiophen-2-ylquinoline-4-carboxamide
CID 43964343
N-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-thiophen-2-ylquinoline-4-carboxamide
CID 43959797
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-2-thiophen-2-ylquinoline-4-carboxamide
CID 43966423
N-[2-(diethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-2-thiophen-2-ylquinoline-4-carboxamide
CID 43959906
N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-methylbenzamide
CID 7512003
2-bromo-N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44927192
N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-thiophen-2-ylquinoline-4-carboxamide;hydrochloride
CID 24891982
N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2,4-dimethylbenzamide;hydrochloride
CID 44927287
N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-thiophen-2-ylacetamide;hydrochloride
CID 44919627
N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2,5-dimethylbenzamide
CID 41346709
methyl 2-[2-(diethylamino)ethyl-(4,7-dimethoxy-1,3-benzothiazol-2-yl)carbamoyl]benzoate
CID 43961719
N-(4-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-2-thiophen-2-ylquinoline-4-carboxamide
CID 40983376

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-thiophen-2-ylquinoline-4-carboxamide;hydrochloride?
The IUPAC name of N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-thiophen-2-ylquinoline-4-carboxamide;hydrochloride (CID 44927226) is N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-thiophen-2-ylquinoline-4-carboxamide;hydrochloride.
What is the SMILES notation for N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-thiophen-2-ylquinoline-4-carboxamide;hydrochloride?
The canonical SMILES for N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-thiophen-2-ylquinoline-4-carboxamide;hydrochloride is CCN(CC)CCN(C(=O)c1cc(-c2cccs2)nc2ccccc12)c1nc2c(OC)ccc(OC)c2s1.Cl.
What is the InChIKey of N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-thiophen-2-ylquinoline-4-carboxamide;hydrochloride?
The InChIKey is YLBGFPBNPMOSEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O3S2.ClH/c1-5-32(6-2)15-16-33(29-31-26-23(35-3)13-14-24(36-4)27(26)38-29)28(34)20-18-22(25-12-9-17-37-25)30-21-11-8-7-10-19(20)21;/h7-14,17-18H,5-6,15-16H2,1-4H3;1H.
What are the key properties of N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-thiophen-2-ylquinoline-4-carboxamide;hydrochloride?
N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-thiophen-2-ylquinoline-4-carboxamide;hydrochloride has a molecular weight of 583.18 g/mol, XLogP of 7.00, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-thiophen-2-ylquinoline-4-carboxamide;hydrochloride is sourced from PubChem (CID 44927226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).