2-(aminomethyl)-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazole-4-carboxamide;dihydrochloride

C17H22Cl3N5O2S — CID 119874778

IUPAC2-(aminomethyl)-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazole-4-carboxamide;dihydrochloride
SMILESCl.Cl.NCc1nc(C(=O)NCC(=O)N2CCN(c3cccc(Cl)c3)CC2)cs1
InChIInChI=1S/C17H20ClN5O2S.2ClH/c18-12-2-1-3-13(8-12)22-4-6-23(7-5-22)16(24)10-20-17(25)14-11-26-15(9-19)21-14;;/h1-3,8,11H,4-7,9-10,19H2,(H,20,25);2*1H
InChIKeyWASFNUVBBOVCEJ-UHFFFAOYSA-N
MW466.82 g/mol
LogP2.18
Rot. Bonds5

About 2-(aminomethyl)-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazole-4-carboxamide;dihydrochloride

2-(aminomethyl)-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazole-4-carboxamide;dihydrochloride (PubChem CID 119874778) has the molecular formula C17H22Cl3N5O2S and a molecular weight of 466.82 g/mol. Its IUPAC name is 2-(aminomethyl)-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazole-4-carboxamide;dihydrochloride.

Molecular Properties

Compound Name2-(aminomethyl)-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazole-4-carboxamide;dihydrochloride
PubChem CID119874778
Molecular FormulaC17H22Cl3N5O2S
Molecular Weight466.82 g/mol
Exact Mass465.06
IUPAC Name2-(aminomethyl)-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazole-4-carboxamide;dihydrochloride
SMILESCl.Cl.NCc1nc(C(=O)NCC(=O)N2CCN(c3cccc(Cl)c3)CC2)cs1
InChIInChI=1S/C17H20ClN5O2S.2ClH/c18-12-2-1-3-13(8-12)22-4-6-23(7-5-22)16(24)10-20-17(25)14-11-26-15(9-19)21-14;;/h1-3,8,11H,4-7,9-10,19H2,(H,20,25);2*1H
InChIKeyWASFNUVBBOVCEJ-UHFFFAOYSA-N
XLogP2.18
TPSA91.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.82
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-(aminomethyl)-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazole-4-carboxamide;dihydrochloride with MolForge

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Related Compounds

2-(aminomethyl)-N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazole-4-carboxamide
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2-(aminomethyl)-N-[(3S)-1-(3-chlorophenyl)pyrrolidin-3-yl]-1,3-thiazole-4-carboxamide
CID 124612387
3-amino-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]butanamide;dihydrochloride
CID 119874784
2-(aminomethyl)-N-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-1,3-thiazole-4-carboxamide;dihydrochloride
CID 119875168
2-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-N-[2-(dimethylamino)ethyl]-1,3-thiazole-4-carboxamide
CID 46043730
[2-(aminomethyl)-1,3-thiazol-4-yl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone;dihydrochloride
CID 119829444
N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-2-methylpropanamide
CID 51108233
N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-5-pyridin-3-yl-1,2-oxazole-3-carboxamide
CID 56503276
2-[4-(3-chlorophenyl)piperazin-1-yl]-N-(cyclopropylmethyl)-1,3-thiazole-4-carboxamide
CID 53161135
N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-3-methylbutanamide
CID 112994499
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]ethanone
CID 110386745
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[2-(methoxymethyl)-1,3-thiazol-4-yl]ethanone
CID 110374714

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazole-4-carboxamide;dihydrochloride?
The IUPAC name of 2-(aminomethyl)-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazole-4-carboxamide;dihydrochloride (CID 119874778) is 2-(aminomethyl)-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazole-4-carboxamide;dihydrochloride.
What is the SMILES notation for 2-(aminomethyl)-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazole-4-carboxamide;dihydrochloride?
The canonical SMILES for 2-(aminomethyl)-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazole-4-carboxamide;dihydrochloride is Cl.Cl.NCc1nc(C(=O)NCC(=O)N2CCN(c3cccc(Cl)c3)CC2)cs1.
What is the InChIKey of 2-(aminomethyl)-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazole-4-carboxamide;dihydrochloride?
The InChIKey is WASFNUVBBOVCEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN5O2S.2ClH/c18-12-2-1-3-13(8-12)22-4-6-23(7-5-22)16(24)10-20-17(25)14-11-26-15(9-19)21-14;;/h1-3,8,11H,4-7,9-10,19H2,(H,20,25);2*1H.
What are the key properties of 2-(aminomethyl)-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazole-4-carboxamide;dihydrochloride?
2-(aminomethyl)-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazole-4-carboxamide;dihydrochloride has a molecular weight of 466.82 g/mol, XLogP of 2.18, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazole-4-carboxamide;dihydrochloride is sourced from PubChem (CID 119874778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).