N-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-thiophen-2-ylquinoline-4-carboxamide

C27H25FN4OS2 — CID 43959797

IUPACN-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-thiophen-2-ylquinoline-4-carboxamide
SMILESCCN(CC)CCN(C(=O)c1cc(-c2cccs2)nc2ccccc12)c1nc2c(F)cccc2s1
InChIInChI=1S/C27H25FN4OS2/c1-3-31(4-2)14-15-32(27-30-25-20(28)10-7-12-24(25)35-27)26(33)19-17-22(23-13-8-16-34-23)29-21-11-6-5-9-18(19)21/h5-13,16-17H,3-4,14-15H2,1-2H3
InChIKeyYRKPCPDTLYRKGU-UHFFFAOYSA-N
MW504.66 g/mol
LogP6.70
Rot. Bonds8

About N-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-thiophen-2-ylquinoline-4-carboxamide

N-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-thiophen-2-ylquinoline-4-carboxamide (PubChem CID 43959797) has the molecular formula C27H25FN4OS2 and a molecular weight of 504.66 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-thiophen-2-ylquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-thiophen-2-ylquinoline-4-carboxamide
PubChem CID43959797
Molecular FormulaC27H25FN4OS2
Molecular Weight504.66 g/mol
Exact Mass504.15
IUPAC NameN-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-thiophen-2-ylquinoline-4-carboxamide
SMILESCCN(CC)CCN(C(=O)c1cc(-c2cccs2)nc2ccccc12)c1nc2c(F)cccc2s1
InChIInChI=1S/C27H25FN4OS2/c1-3-31(4-2)14-15-32(27-30-25-20(28)10-7-12-24(25)35-27)26(33)19-17-22(23-13-8-16-34-23)29-21-11-6-5-9-18(19)21/h5-13,16-17H,3-4,14-15H2,1-2H3
InChIKeyYRKPCPDTLYRKGU-UHFFFAOYSA-N
XLogP6.70
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.66
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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-thiophen-2-ylquinoline-4-carboxamide;hydrochloride
CID 44927226
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-[3-(dimethylamino)propyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-2-thiophen-2-ylquinoline-4-carboxamide
CID 43963783
N-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2,5-dimethylbenzamide
CID 7511685
N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-thiophen-2-ylquinoline-4-carboxamide;hydrochloride
CID 44930965
N-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-iodobenzamide
CID 41345648
N-[2-(diethylamino)ethyl]-2,4-difluoro-N-(4-fluoro-1,3-benzothiazol-2-yl)benzamide
CID 43960997
N-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-thiophen-2-ylacetamide
CID 41341316
2,5-dichloro-N-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)thiophene-3-carboxamide
CID 41345638
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-thiophen-2-ylquinoline-4-carboxamide
CID 43964343
N-(1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-fluorobenzamide
CID 7294762

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-thiophen-2-ylquinoline-4-carboxamide?
The IUPAC name of N-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-thiophen-2-ylquinoline-4-carboxamide (CID 43959797) is N-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-thiophen-2-ylquinoline-4-carboxamide.
What is the SMILES notation for N-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-thiophen-2-ylquinoline-4-carboxamide?
The canonical SMILES for N-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-thiophen-2-ylquinoline-4-carboxamide is CCN(CC)CCN(C(=O)c1cc(-c2cccs2)nc2ccccc12)c1nc2c(F)cccc2s1.
What is the InChIKey of N-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-thiophen-2-ylquinoline-4-carboxamide?
The InChIKey is YRKPCPDTLYRKGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN4OS2/c1-3-31(4-2)14-15-32(27-30-25-20(28)10-7-12-24(25)35-27)26(33)19-17-22(23-13-8-16-34-23)29-21-11-6-5-9-18(19)21/h5-13,16-17H,3-4,14-15H2,1-2H3.
What are the key properties of N-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-thiophen-2-ylquinoline-4-carboxamide?
N-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-thiophen-2-ylquinoline-4-carboxamide has a molecular weight of 504.66 g/mol, XLogP of 6.70, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-thiophen-2-ylquinoline-4-carboxamide is sourced from PubChem (CID 43959797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).