N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-phenylquinoline-4-carboxamide

C27H23ClN4OS — CID 43958599

IUPACN-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-phenylquinoline-4-carboxamide
SMILESCN(C)CCN(C(=O)c1cc(-c2ccccc2)nc2ccccc12)c1nc2ccc(Cl)cc2s1
InChIInChI=1S/C27H23ClN4OS/c1-31(2)14-15-32(27-30-23-13-12-19(28)16-25(23)34-27)26(33)21-17-24(18-8-4-3-5-9-18)29-22-11-7-6-10-20(21)22/h3-13,16-17H,14-15H2,1-2H3
InChIKeyDKJQVZAVRSSOBL-UHFFFAOYSA-N
MW487.03 g/mol
LogP6.37
Rot. Bonds6

About N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-phenylquinoline-4-carboxamide

N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-phenylquinoline-4-carboxamide (PubChem CID 43958599) has the molecular formula C27H23ClN4OS and a molecular weight of 487.03 g/mol. Its IUPAC name is N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-phenylquinoline-4-carboxamide.

Molecular Properties

Compound NameN-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-phenylquinoline-4-carboxamide
PubChem CID43958599
Molecular FormulaC27H23ClN4OS
Molecular Weight487.03 g/mol
Exact Mass486.13
IUPAC NameN-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-phenylquinoline-4-carboxamide
SMILESCN(C)CCN(C(=O)c1cc(-c2ccccc2)nc2ccccc12)c1nc2ccc(Cl)cc2s1
InChIInChI=1S/C27H23ClN4OS/c1-31(2)14-15-32(27-30-23-13-12-19(28)16-25(23)34-27)26(33)21-17-24(18-8-4-3-5-9-18)29-22-11-7-6-10-20(21)22/h3-13,16-17H,14-15H2,1-2H3
InChIKeyDKJQVZAVRSSOBL-UHFFFAOYSA-N
XLogP6.37
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.03
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-phenylquinoline-4-carboxamide
CID 43963620
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-methylbenzamide
CID 7507632
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-1,3-benzothiazole-2-carboxamide
CID 7208073
N-[3-(dimethylamino)propyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)-2-phenylquinoline-4-carboxamide
CID 43963816
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-phenylacetamide;hydrochloride
CID 16808305
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-ethylsulfanylbenzamide;hydrochloride
CID 44928001
2-bromo-N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide
CID 41347138
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2,5-dimethylfuran-3-carboxamide
CID 43961894
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-ethoxynaphthalene-1-carboxamide
CID 43961260
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2,5-dimethylbenzamide;hydrochloride
CID 44929959
N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2,5-dimethylbenzamide
CID 7577329
N-(6-ethyl-1,3-benzothiazol-2-yl)-2-phenyl-N-(pyridin-2-ylmethyl)quinoline-4-carboxamide
CID 43987870

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-phenylquinoline-4-carboxamide?
The IUPAC name of N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-phenylquinoline-4-carboxamide (CID 43958599) is N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-phenylquinoline-4-carboxamide.
What is the SMILES notation for N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-phenylquinoline-4-carboxamide?
The canonical SMILES for N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-phenylquinoline-4-carboxamide is CN(C)CCN(C(=O)c1cc(-c2ccccc2)nc2ccccc12)c1nc2ccc(Cl)cc2s1.
What is the InChIKey of N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-phenylquinoline-4-carboxamide?
The InChIKey is DKJQVZAVRSSOBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClN4OS/c1-31(2)14-15-32(27-30-23-13-12-19(28)16-25(23)34-27)26(33)21-17-24(18-8-4-3-5-9-18)29-22-11-7-6-10-20(21)22/h3-13,16-17H,14-15H2,1-2H3.
What are the key properties of N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-phenylquinoline-4-carboxamide?
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-phenylquinoline-4-carboxamide has a molecular weight of 487.03 g/mol, XLogP of 6.37, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-phenylquinoline-4-carboxamide is sourced from PubChem (CID 43958599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).