1-[4-methyl-2-phenylimino-3-(2-piperazin-1-ylethyl)-1,3-thiazol-5-yl]ethanone;hydrochloride

C18H25ClN4OS — CID 45135180

IUPAC1-[4-methyl-2-phenylimino-3-(2-piperazin-1-ylethyl)-1,3-thiazol-5-yl]ethanone;hydrochloride
SMILESCC(=O)c1s/c(=N\c2ccccc2)n(CCN2CCNCC2)c1C.Cl
InChIInChI=1S/C18H24N4OS.ClH/c1-14-17(15(2)23)24-18(20-16-6-4-3-5-7-16)22(14)13-12-21-10-8-19-9-11-21;/h3-7,19H,8-13H2,1-2H3;1H/b20-18-;
InChIKeyBAPVILLQYQPCCV-GQQUDWLYSA-N
MW380.95 g/mol
LogP2.62
Rot. Bonds5

About 1-[4-methyl-2-phenylimino-3-(2-piperazin-1-ylethyl)-1,3-thiazol-5-yl]ethanone;hydrochloride

1-[4-methyl-2-phenylimino-3-(2-piperazin-1-ylethyl)-1,3-thiazol-5-yl]ethanone;hydrochloride (PubChem CID 45135180) has the molecular formula C18H25ClN4OS and a molecular weight of 380.95 g/mol. Its IUPAC name is 1-[4-methyl-2-phenylimino-3-(2-piperazin-1-ylethyl)-1,3-thiazol-5-yl]ethanone;hydrochloride.

Molecular Properties

Compound Name1-[4-methyl-2-phenylimino-3-(2-piperazin-1-ylethyl)-1,3-thiazol-5-yl]ethanone;hydrochloride
PubChem CID45135180
Molecular FormulaC18H25ClN4OS
Molecular Weight380.95 g/mol
Exact Mass380.14
IUPAC Name1-[4-methyl-2-phenylimino-3-(2-piperazin-1-ylethyl)-1,3-thiazol-5-yl]ethanone;hydrochloride
SMILESCC(=O)c1s/c(=N\c2ccccc2)n(CCN2CCNCC2)c1C.Cl
InChIInChI=1S/C18H24N4OS.ClH/c1-14-17(15(2)23)24-18(20-16-6-4-3-5-7-16)22(14)13-12-21-10-8-19-9-11-21;/h3-7,19H,8-13H2,1-2H3;1H/b20-18-;
InChIKeyBAPVILLQYQPCCV-GQQUDWLYSA-N
XLogP2.62
TPSA49.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.95
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-methyl-2-phenylimino-3-(2-piperazin-1-ylethyl)-1,3-thiazol-5-yl]ethanone;hydrochloride?
The IUPAC name of 1-[4-methyl-2-phenylimino-3-(2-piperazin-1-ylethyl)-1,3-thiazol-5-yl]ethanone;hydrochloride (CID 45135180) is 1-[4-methyl-2-phenylimino-3-(2-piperazin-1-ylethyl)-1,3-thiazol-5-yl]ethanone;hydrochloride.
What is the SMILES notation for 1-[4-methyl-2-phenylimino-3-(2-piperazin-1-ylethyl)-1,3-thiazol-5-yl]ethanone;hydrochloride?
The canonical SMILES for 1-[4-methyl-2-phenylimino-3-(2-piperazin-1-ylethyl)-1,3-thiazol-5-yl]ethanone;hydrochloride is CC(=O)c1s/c(=N\c2ccccc2)n(CCN2CCNCC2)c1C.Cl.
What is the InChIKey of 1-[4-methyl-2-phenylimino-3-(2-piperazin-1-ylethyl)-1,3-thiazol-5-yl]ethanone;hydrochloride?
The InChIKey is BAPVILLQYQPCCV-GQQUDWLYSA-N. The full InChI is InChI=1S/C18H24N4OS.ClH/c1-14-17(15(2)23)24-18(20-16-6-4-3-5-7-16)22(14)13-12-21-10-8-19-9-11-21;/h3-7,19H,8-13H2,1-2H3;1H/b20-18-;.
What are the key properties of 1-[4-methyl-2-phenylimino-3-(2-piperazin-1-ylethyl)-1,3-thiazol-5-yl]ethanone;hydrochloride?
1-[4-methyl-2-phenylimino-3-(2-piperazin-1-ylethyl)-1,3-thiazol-5-yl]ethanone;hydrochloride has a molecular weight of 380.95 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methyl-2-phenylimino-3-(2-piperazin-1-ylethyl)-1,3-thiazol-5-yl]ethanone;hydrochloride is sourced from PubChem (CID 45135180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).