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

C28H25ClN4OS — CID 43963620

IUPACN-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-phenylquinoline-4-carboxamide
SMILESCN(C)CCCN(C(=O)c1cc(-c2ccccc2)nc2ccccc12)c1nc2ccc(Cl)cc2s1
InChIInChI=1S/C28H25ClN4OS/c1-32(2)15-8-16-33(28-31-24-14-13-20(29)17-26(24)35-28)27(34)22-18-25(19-9-4-3-5-10-19)30-23-12-7-6-11-21(22)23/h3-7,9-14,17-18H,8,15-16H2,1-2H3
InChIKeyIOTAETPBGGYIQD-UHFFFAOYSA-N
MW501.06 g/mol
LogP6.76
Rot. Bonds7

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

N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-phenylquinoline-4-carboxamide (PubChem CID 43963620) has the molecular formula C28H25ClN4OS and a molecular weight of 501.06 g/mol. Its IUPAC name is N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-phenylquinoline-4-carboxamide.

Molecular Properties

Compound NameN-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-phenylquinoline-4-carboxamide
PubChem CID43963620
Molecular FormulaC28H25ClN4OS
Molecular Weight501.06 g/mol
Exact Mass500.14
IUPAC NameN-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-phenylquinoline-4-carboxamide
SMILESCN(C)CCCN(C(=O)c1cc(-c2ccccc2)nc2ccccc12)c1nc2ccc(Cl)cc2s1
InChIInChI=1S/C28H25ClN4OS/c1-32(2)15-8-16-33(28-31-24-14-13-20(29)17-26(24)35-28)27(34)22-18-25(19-9-4-3-5-10-19)30-23-12-7-6-11-21(22)23/h3-7,9-14,17-18H,8,15-16H2,1-2H3
InChIKeyIOTAETPBGGYIQD-UHFFFAOYSA-N
XLogP6.76
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.06
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-phenylquinoline-4-carboxamide
CID 43958599
N-[3-(dimethylamino)propyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)-2-phenylquinoline-4-carboxamide
CID 43963816
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-[3-(dimethylamino)propyl]-2,5-dimethylbenzamide;hydrochloride
CID 44929959
N-(1,3-benzothiazol-2-yl)-3-chloro-N-[3-(dimethylamino)propyl]benzamide
CID 7577445
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-methylbenzamide
CID 7507632
N-[3-(dimethylamino)propyl]-N-(6-methyl-1,3-benzothiazol-2-yl)naphthalene-1-carboxamide;hydrochloride
CID 44929614
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]naphthalene-2-carboxamide
CID 43963640
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]acetamide
CID 7512171
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-1,3-benzothiazole-2-carboxamide
CID 7208073
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]naphthalene-2-carboxamide;hydrochloride
CID 44929934
2,4-dichloro-N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide
CID 41347067

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-phenylquinoline-4-carboxamide?
The IUPAC name of N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-phenylquinoline-4-carboxamide (CID 43963620) is N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-phenylquinoline-4-carboxamide.
What is the SMILES notation for N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-phenylquinoline-4-carboxamide?
The canonical SMILES for N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-phenylquinoline-4-carboxamide is CN(C)CCCN(C(=O)c1cc(-c2ccccc2)nc2ccccc12)c1nc2ccc(Cl)cc2s1.
What is the InChIKey of N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-phenylquinoline-4-carboxamide?
The InChIKey is IOTAETPBGGYIQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClN4OS/c1-32(2)15-8-16-33(28-31-24-14-13-20(29)17-26(24)35-28)27(34)22-18-25(19-9-4-3-5-10-19)30-23-12-7-6-11-21(22)23/h3-7,9-14,17-18H,8,15-16H2,1-2H3.
What are the key properties of N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-phenylquinoline-4-carboxamide?
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-phenylquinoline-4-carboxamide has a molecular weight of 501.06 g/mol, XLogP of 6.76, 7 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-[3-(dimethylamino)propyl]-2-phenylquinoline-4-carboxamide is sourced from PubChem (CID 43963620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).