N-[5-(4-ethoxy-3,5-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-(4-methylpiperazin-1-yl)acetamide;trihydrochloride

C19H30Cl3N5O4S — CID 3074031

IUPACN-[5-(4-ethoxy-3,5-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-(4-methylpiperazin-1-yl)acetamide;trihydrochloride
SMILESCCOc1c(OC)cc(-c2nnc(NC(=O)CN3CCN(C)CC3)s2)cc1OC.Cl.Cl.Cl
InChIInChI=1S/C19H27N5O4S.3ClH/c1-5-28-17-14(26-3)10-13(11-15(17)27-4)18-21-22-19(29-18)20-16(25)12-24-8-6-23(2)7-9-24;;;/h10-11H,5-9,12H2,1-4H3,(H,20,22,25);3*1H
InChIKeyWZSJHZOTPIYRLR-UHFFFAOYSA-N
MW530.91 g/mol
LogP3.07
Rot. Bonds8

About N-[5-(4-ethoxy-3,5-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-(4-methylpiperazin-1-yl)acetamide;trihydrochloride

N-[5-(4-ethoxy-3,5-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-(4-methylpiperazin-1-yl)acetamide;trihydrochloride (PubChem CID 3074031) has the molecular formula C19H30Cl3N5O4S and a molecular weight of 530.91 g/mol. Its IUPAC name is N-[5-(4-ethoxy-3,5-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-(4-methylpiperazin-1-yl)acetamide;trihydrochloride.

Molecular Properties

Compound NameN-[5-(4-ethoxy-3,5-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-(4-methylpiperazin-1-yl)acetamide;trihydrochloride
PubChem CID3074031
Molecular FormulaC19H30Cl3N5O4S
Molecular Weight530.91 g/mol
Exact Mass529.11
IUPAC NameN-[5-(4-ethoxy-3,5-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-(4-methylpiperazin-1-yl)acetamide;trihydrochloride
SMILESCCOc1c(OC)cc(-c2nnc(NC(=O)CN3CCN(C)CC3)s2)cc1OC.Cl.Cl.Cl
InChIInChI=1S/C19H27N5O4S.3ClH/c1-5-28-17-14(26-3)10-13(11-15(17)27-4)18-21-22-19(29-18)20-16(25)12-24-8-6-23(2)7-9-24;;;/h10-11H,5-9,12H2,1-4H3,(H,20,22,25);3*1H
InChIKeyWZSJHZOTPIYRLR-UHFFFAOYSA-N
XLogP3.07
TPSA89.05 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.91
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-[5-(3,4-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-[4-(4-methoxyphenyl)piperazin-1-yl]acetamide
CID 3212837
2-[4-(4-chlorophenyl)piperazin-1-yl]-N-[5-(3,4-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 1443659
N-[5-(3-amino-4,5-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 82176944
ethyl 4-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]piperazine-1-carboxylate
CID 17066457
2-(4-methylpiperazin-1-yl)-1-(3,4,5-trimethoxyphenyl)ethanone
CID 13306108
N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-(trifluoromethoxy)benzamide
CID 90462425
2-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
CID 17379713
N-(5-phenyl-1,3,4-thiadiazol-2-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide
CID 3568652
N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-[4-(2-phenoxyacetyl)piperazin-1-yl]acetamide
CID 50825654
2-[3-methoxy-4-[[2-(4-methylpiperazin-1-yl)acetyl]amino]anilino]pyrimidine-5-carboxamide
CID 69065124
ethyl 5-methyl-2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]thiophene-3-carboxylate
CID 22197629
N-(3-methoxyphenyl)-2-(4-methylpiperazin-1-yl)acetamide;hydrochloride
CID 2958479

Frequently Asked Questions

What is the IUPAC name of N-[5-(4-ethoxy-3,5-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-(4-methylpiperazin-1-yl)acetamide;trihydrochloride?
The IUPAC name of N-[5-(4-ethoxy-3,5-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-(4-methylpiperazin-1-yl)acetamide;trihydrochloride (CID 3074031) is N-[5-(4-ethoxy-3,5-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-(4-methylpiperazin-1-yl)acetamide;trihydrochloride.
What is the SMILES notation for N-[5-(4-ethoxy-3,5-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-(4-methylpiperazin-1-yl)acetamide;trihydrochloride?
The canonical SMILES for N-[5-(4-ethoxy-3,5-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-(4-methylpiperazin-1-yl)acetamide;trihydrochloride is CCOc1c(OC)cc(-c2nnc(NC(=O)CN3CCN(C)CC3)s2)cc1OC.Cl.Cl.Cl.
What is the InChIKey of N-[5-(4-ethoxy-3,5-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-(4-methylpiperazin-1-yl)acetamide;trihydrochloride?
The InChIKey is WZSJHZOTPIYRLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O4S.3ClH/c1-5-28-17-14(26-3)10-13(11-15(17)27-4)18-21-22-19(29-18)20-16(25)12-24-8-6-23(2)7-9-24;;;/h10-11H,5-9,12H2,1-4H3,(H,20,22,25);3*1H.
What are the key properties of N-[5-(4-ethoxy-3,5-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-(4-methylpiperazin-1-yl)acetamide;trihydrochloride?
N-[5-(4-ethoxy-3,5-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-(4-methylpiperazin-1-yl)acetamide;trihydrochloride has a molecular weight of 530.91 g/mol, XLogP of 3.07, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-ethoxy-3,5-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-(4-methylpiperazin-1-yl)acetamide;trihydrochloride is sourced from PubChem (CID 3074031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).