N-[4-[2-(4-chloroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-N-[3-(dimethylamino)propyl]-3-methylbenzamide;hydrochloride

C24H28Cl2N4O2S — CID 11958756

IUPACN-[4-[2-(4-chloroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-N-[3-(dimethylamino)propyl]-3-methylbenzamide;hydrochloride
SMILESCc1cccc(C(=O)N(CCCN(C)C)c2nc(CC(=O)Nc3ccc(Cl)cc3)cs2)c1.Cl
InChIInChI=1S/C24H27ClN4O2S.ClH/c1-17-6-4-7-18(14-17)23(31)29(13-5-12-28(2)3)24-27-21(16-32-24)15-22(30)26-20-10-8-19(25)9-11-20;/h4,6-11,14,16H,5,12-13,15H2,1-3H3,(H,26,30);1H
InChIKeyAERUFJVQPOPFPM-UHFFFAOYSA-N
MW507.49 g/mol
LogP5.31
Rot. Bonds9

About N-[4-[2-(4-chloroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-N-[3-(dimethylamino)propyl]-3-methylbenzamide;hydrochloride

N-[4-[2-(4-chloroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-N-[3-(dimethylamino)propyl]-3-methylbenzamide;hydrochloride (PubChem CID 11958756) has the molecular formula C24H28Cl2N4O2S and a molecular weight of 507.49 g/mol. Its IUPAC name is N-[4-[2-(4-chloroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-N-[3-(dimethylamino)propyl]-3-methylbenzamide;hydrochloride.

Molecular Properties

Compound NameN-[4-[2-(4-chloroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-N-[3-(dimethylamino)propyl]-3-methylbenzamide;hydrochloride
PubChem CID11958756
Molecular FormulaC24H28Cl2N4O2S
Molecular Weight507.49 g/mol
Exact Mass506.13
IUPAC NameN-[4-[2-(4-chloroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-N-[3-(dimethylamino)propyl]-3-methylbenzamide;hydrochloride
SMILESCc1cccc(C(=O)N(CCCN(C)C)c2nc(CC(=O)Nc3ccc(Cl)cc3)cs2)c1.Cl
InChIInChI=1S/C24H27ClN4O2S.ClH/c1-17-6-4-7-18(14-17)23(31)29(13-5-12-28(2)3)24-27-21(16-32-24)15-22(30)26-20-10-8-19(25)9-11-20;/h4,6-11,14,16H,5,12-13,15H2,1-3H3,(H,26,30);1H
InChIKeyAERUFJVQPOPFPM-UHFFFAOYSA-N
XLogP5.31
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.49
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(4-chloroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-N-[3-(dimethylamino)propyl]-3-methylbenzamide;hydrochloride?
The IUPAC name of N-[4-[2-(4-chloroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-N-[3-(dimethylamino)propyl]-3-methylbenzamide;hydrochloride (CID 11958756) is N-[4-[2-(4-chloroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-N-[3-(dimethylamino)propyl]-3-methylbenzamide;hydrochloride.
What is the SMILES notation for N-[4-[2-(4-chloroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-N-[3-(dimethylamino)propyl]-3-methylbenzamide;hydrochloride?
The canonical SMILES for N-[4-[2-(4-chloroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-N-[3-(dimethylamino)propyl]-3-methylbenzamide;hydrochloride is Cc1cccc(C(=O)N(CCCN(C)C)c2nc(CC(=O)Nc3ccc(Cl)cc3)cs2)c1.Cl.
What is the InChIKey of N-[4-[2-(4-chloroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-N-[3-(dimethylamino)propyl]-3-methylbenzamide;hydrochloride?
The InChIKey is AERUFJVQPOPFPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN4O2S.ClH/c1-17-6-4-7-18(14-17)23(31)29(13-5-12-28(2)3)24-27-21(16-32-24)15-22(30)26-20-10-8-19(25)9-11-20;/h4,6-11,14,16H,5,12-13,15H2,1-3H3,(H,26,30);1H.
What are the key properties of N-[4-[2-(4-chloroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-N-[3-(dimethylamino)propyl]-3-methylbenzamide;hydrochloride?
N-[4-[2-(4-chloroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-N-[3-(dimethylamino)propyl]-3-methylbenzamide;hydrochloride has a molecular weight of 507.49 g/mol, XLogP of 5.31, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(4-chloroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-N-[3-(dimethylamino)propyl]-3-methylbenzamide;hydrochloride is sourced from PubChem (CID 11958756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).