N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-thiophen-2-ylquinoline-4-carboxamide;hydrochloride

C28H29ClN4OS2 — CID 44930965

IUPACN-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-thiophen-2-ylquinoline-4-carboxamide;hydrochloride
SMILESCc1ccc2sc(N(CCCN(C)C)C(=O)c3cc(-c4cccs4)nc4ccccc34)nc2c1C.Cl
InChIInChI=1S/C28H28N4OS2.ClH/c1-18-12-13-25-26(19(18)2)30-28(35-25)32(15-8-14-31(3)4)27(33)21-17-23(24-11-7-16-34-24)29-22-10-6-5-9-20(21)22;/h5-7,9-13,16-17H,8,14-15H2,1-4H3;1H
InChIKeyZFQWRDMKUMXMHX-UHFFFAOYSA-N
MW537.15 g/mol
LogP7.21
Rot. Bonds7

About N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-thiophen-2-ylquinoline-4-carboxamide;hydrochloride

N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-thiophen-2-ylquinoline-4-carboxamide;hydrochloride (PubChem CID 44930965) has the molecular formula C28H29ClN4OS2 and a molecular weight of 537.15 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-thiophen-2-ylquinoline-4-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-thiophen-2-ylquinoline-4-carboxamide;hydrochloride
PubChem CID44930965
Molecular FormulaC28H29ClN4OS2
Molecular Weight537.15 g/mol
Exact Mass536.15
IUPAC NameN-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-thiophen-2-ylquinoline-4-carboxamide;hydrochloride
SMILESCc1ccc2sc(N(CCCN(C)C)C(=O)c3cc(-c4cccs4)nc4ccccc34)nc2c1C.Cl
InChIInChI=1S/C28H28N4OS2.ClH/c1-18-12-13-25-26(19(18)2)30-28(35-25)32(15-8-14-31(3)4)27(33)21-17-23(24-11-7-16-34-24)29-22-10-6-5-9-20(21)22;/h5-7,9-13,16-17H,8,14-15H2,1-4H3;1H
InChIKeyZFQWRDMKUMXMHX-UHFFFAOYSA-N
XLogP7.21
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.15
LogP ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-(dimethylamino)propyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-2-thiophen-2-ylquinoline-4-carboxamide
CID 43963783
N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-thiophen-2-ylquinoline-4-carboxamide;hydrochloride
CID 24891982
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-thiophen-2-ylquinoline-4-carboxamide
CID 43964343
N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-thiophen-2-ylquinoline-4-carboxamide
CID 43963990
N-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-thiophen-2-ylquinoline-4-carboxamide
CID 43959797
N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-thiophen-2-ylquinoline-4-carboxamide;hydrochloride
CID 44927226
N-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-methylbenzamide;hydrochloride
CID 44924424
N-[3-(dimethylamino)propyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)-2-phenylquinoline-4-carboxamide
CID 43963816
4-(dimethylamino)-1-(2-thiophen-2-ylquinolin-4-yl)butan-1-one
CID 158550391
N'-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-thiophen-2-ylquinoline-4-carbohydrazide
CID 15944885
3-chloro-N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-1-benzothiophene-2-carboxamide
CID 43964138
N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-phenoxybenzamide;hydrochloride
CID 44930995

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-thiophen-2-ylquinoline-4-carboxamide;hydrochloride?
The IUPAC name of N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-thiophen-2-ylquinoline-4-carboxamide;hydrochloride (CID 44930965) is N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-thiophen-2-ylquinoline-4-carboxamide;hydrochloride.
What is the SMILES notation for N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-thiophen-2-ylquinoline-4-carboxamide;hydrochloride?
The canonical SMILES for N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-thiophen-2-ylquinoline-4-carboxamide;hydrochloride is Cc1ccc2sc(N(CCCN(C)C)C(=O)c3cc(-c4cccs4)nc4ccccc34)nc2c1C.Cl.
What is the InChIKey of N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-thiophen-2-ylquinoline-4-carboxamide;hydrochloride?
The InChIKey is ZFQWRDMKUMXMHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4OS2.ClH/c1-18-12-13-25-26(19(18)2)30-28(35-25)32(15-8-14-31(3)4)27(33)21-17-23(24-11-7-16-34-24)29-22-10-6-5-9-20(21)22;/h5-7,9-13,16-17H,8,14-15H2,1-4H3;1H.
What are the key properties of N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-thiophen-2-ylquinoline-4-carboxamide;hydrochloride?
N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-thiophen-2-ylquinoline-4-carboxamide;hydrochloride has a molecular weight of 537.15 g/mol, XLogP of 7.21, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-thiophen-2-ylquinoline-4-carboxamide;hydrochloride is sourced from PubChem (CID 44930965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).