N-[5-[3-(dimethylamino)propyl]-4-phenyl-1,3-thiazol-2-yl]-3,5-dimethoxybenzamide;dihydrochloride

C23H29Cl2N3O3S — CID 155567128

IUPACN-[5-[3-(dimethylamino)propyl]-4-phenyl-1,3-thiazol-2-yl]-3,5-dimethoxybenzamide;dihydrochloride
SMILESCOc1cc(OC)cc(C(=O)Nc2nc(-c3ccccc3)c(CCCN(C)C)s2)c1.Cl.Cl
InChIInChI=1S/C23H27N3O3S.2ClH/c1-26(2)12-8-11-20-21(16-9-6-5-7-10-16)24-23(30-20)25-22(27)17-13-18(28-3)15-19(14-17)29-4;;/h5-7,9-10,13-15H,8,11-12H2,1-4H3,(H,24,25,27);2*1H
InChIKeyMNCFPFSTGMPZBF-UHFFFAOYSA-N
MW498.48 g/mol
LogP5.42
Rot. Bonds9

About N-[5-[3-(dimethylamino)propyl]-4-phenyl-1,3-thiazol-2-yl]-3,5-dimethoxybenzamide;dihydrochloride

N-[5-[3-(dimethylamino)propyl]-4-phenyl-1,3-thiazol-2-yl]-3,5-dimethoxybenzamide;dihydrochloride (PubChem CID 155567128) has the molecular formula C23H29Cl2N3O3S and a molecular weight of 498.48 g/mol. Its IUPAC name is N-[5-[3-(dimethylamino)propyl]-4-phenyl-1,3-thiazol-2-yl]-3,5-dimethoxybenzamide;dihydrochloride.

Molecular Properties

Compound NameN-[5-[3-(dimethylamino)propyl]-4-phenyl-1,3-thiazol-2-yl]-3,5-dimethoxybenzamide;dihydrochloride
PubChem CID155567128
Molecular FormulaC23H29Cl2N3O3S
Molecular Weight498.48 g/mol
Exact Mass497.13
IUPAC NameN-[5-[3-(dimethylamino)propyl]-4-phenyl-1,3-thiazol-2-yl]-3,5-dimethoxybenzamide;dihydrochloride
SMILESCOc1cc(OC)cc(C(=O)Nc2nc(-c3ccccc3)c(CCCN(C)C)s2)c1.Cl.Cl
InChIInChI=1S/C23H27N3O3S.2ClH/c1-26(2)12-8-11-20-21(16-9-6-5-7-10-16)24-23(30-20)25-22(27)17-13-18(28-3)15-19(14-17)29-4;;/h5-7,9-10,13-15H,8,11-12H2,1-4H3,(H,24,25,27);2*1H
InChIKeyMNCFPFSTGMPZBF-UHFFFAOYSA-N
XLogP5.42
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.48
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-[3-(dimethylamino)propyl]-4-phenyl-1,3-thiazol-2-yl]-3,5-dimethoxybenzamide;dihydrochloride?
The IUPAC name of N-[5-[3-(dimethylamino)propyl]-4-phenyl-1,3-thiazol-2-yl]-3,5-dimethoxybenzamide;dihydrochloride (CID 155567128) is N-[5-[3-(dimethylamino)propyl]-4-phenyl-1,3-thiazol-2-yl]-3,5-dimethoxybenzamide;dihydrochloride.
What is the SMILES notation for N-[5-[3-(dimethylamino)propyl]-4-phenyl-1,3-thiazol-2-yl]-3,5-dimethoxybenzamide;dihydrochloride?
The canonical SMILES for N-[5-[3-(dimethylamino)propyl]-4-phenyl-1,3-thiazol-2-yl]-3,5-dimethoxybenzamide;dihydrochloride is COc1cc(OC)cc(C(=O)Nc2nc(-c3ccccc3)c(CCCN(C)C)s2)c1.Cl.Cl.
What is the InChIKey of N-[5-[3-(dimethylamino)propyl]-4-phenyl-1,3-thiazol-2-yl]-3,5-dimethoxybenzamide;dihydrochloride?
The InChIKey is MNCFPFSTGMPZBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3S.2ClH/c1-26(2)12-8-11-20-21(16-9-6-5-7-10-16)24-23(30-20)25-22(27)17-13-18(28-3)15-19(14-17)29-4;;/h5-7,9-10,13-15H,8,11-12H2,1-4H3,(H,24,25,27);2*1H.
What are the key properties of N-[5-[3-(dimethylamino)propyl]-4-phenyl-1,3-thiazol-2-yl]-3,5-dimethoxybenzamide;dihydrochloride?
N-[5-[3-(dimethylamino)propyl]-4-phenyl-1,3-thiazol-2-yl]-3,5-dimethoxybenzamide;dihydrochloride has a molecular weight of 498.48 g/mol, XLogP of 5.42, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[3-(dimethylamino)propyl]-4-phenyl-1,3-thiazol-2-yl]-3,5-dimethoxybenzamide;dihydrochloride is sourced from PubChem (CID 155567128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).