[2-(aminomethyl)-1,3-thiazol-4-yl]-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]methanone

C16H18ClFN4OS — CID 119853363

IUPAC[2-(aminomethyl)-1,3-thiazol-4-yl]-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]methanone
SMILESNCc1nc(C(=O)N2CCN(Cc3ccc(F)cc3Cl)CC2)cs1
InChIInChI=1S/C16H18ClFN4OS/c17-13-7-12(18)2-1-11(13)9-21-3-5-22(6-4-21)16(23)14-10-24-15(8-19)20-14/h1-2,7,10H,3-6,8-9,19H2
InChIKeyMYMJKGLVDKIFFS-UHFFFAOYSA-N
MW368.87 g/mol
LogP2.35
Rot. Bonds4

About [2-(aminomethyl)-1,3-thiazol-4-yl]-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]methanone

[2-(aminomethyl)-1,3-thiazol-4-yl]-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]methanone (PubChem CID 119853363) has the molecular formula C16H18ClFN4OS and a molecular weight of 368.87 g/mol. Its IUPAC name is [2-(aminomethyl)-1,3-thiazol-4-yl]-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[2-(aminomethyl)-1,3-thiazol-4-yl]-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]methanone
PubChem CID119853363
Molecular FormulaC16H18ClFN4OS
Molecular Weight368.87 g/mol
Exact Mass368.09
IUPAC Name[2-(aminomethyl)-1,3-thiazol-4-yl]-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]methanone
SMILESNCc1nc(C(=O)N2CCN(Cc3ccc(F)cc3Cl)CC2)cs1
InChIInChI=1S/C16H18ClFN4OS/c17-13-7-12(18)2-1-11(13)9-21-3-5-22(6-4-21)16(23)14-10-24-15(8-19)20-14/h1-2,7,10H,3-6,8-9,19H2
InChIKeyMYMJKGLVDKIFFS-UHFFFAOYSA-N
XLogP2.35
TPSA62.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.87
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-(aminomethyl)-1,3-thiazol-4-yl]-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]methanone with MolForge

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Related Compounds

[2-(aminomethyl)-1,3-thiazol-4-yl]-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone;dihydrochloride
CID 119838905
[2-(aminomethyl)-1,3-thiazol-4-yl]-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methanone
CID 119834689
[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-(2H-triazol-4-yl)methanone
CID 56817573
[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-(4-fluorophenyl)methanone
CID 19291067
[2-(aminomethyl)-1,3-thiazol-4-yl]-[4-(thiophen-3-ylmethyl)piperazin-1-yl]methanone
CID 66375906
[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-(1-ethylpyrazol-3-yl)methanone
CID 19279205
[2-(2-aminoethyl)-1,3-thiazol-4-yl]-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 120640139
[2-(aminomethyl)-1,3-thiazol-4-yl]-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methanone;dihydrochloride
CID 119834189
(3-aminopyrazin-2-yl)-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 39009137
[4-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-(4-chlorophenyl)methanone;hydrochloride
CID 119704882
(2R)-2-amino-1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]propan-1-one;dihydrochloride
CID 119853350
[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-(2-fluorophenyl)methanone
CID 17249551

Frequently Asked Questions

What is the IUPAC name of [2-(aminomethyl)-1,3-thiazol-4-yl]-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]methanone?
The IUPAC name of [2-(aminomethyl)-1,3-thiazol-4-yl]-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]methanone (CID 119853363) is [2-(aminomethyl)-1,3-thiazol-4-yl]-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for [2-(aminomethyl)-1,3-thiazol-4-yl]-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for [2-(aminomethyl)-1,3-thiazol-4-yl]-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]methanone is NCc1nc(C(=O)N2CCN(Cc3ccc(F)cc3Cl)CC2)cs1.
What is the InChIKey of [2-(aminomethyl)-1,3-thiazol-4-yl]-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]methanone?
The InChIKey is MYMJKGLVDKIFFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClFN4OS/c17-13-7-12(18)2-1-11(13)9-21-3-5-22(6-4-21)16(23)14-10-24-15(8-19)20-14/h1-2,7,10H,3-6,8-9,19H2.
What are the key properties of [2-(aminomethyl)-1,3-thiazol-4-yl]-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]methanone?
[2-(aminomethyl)-1,3-thiazol-4-yl]-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]methanone has a molecular weight of 368.87 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(aminomethyl)-1,3-thiazol-4-yl]-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 119853363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).