1-[4-[(2-amino-1,3-thiazol-5-yl)methyl]-2-methylpiperazin-1-yl]-2-(3-chlorophenyl)ethanone

C17H21ClN4OS — CID 120903865

IUPAC1-[4-[(2-amino-1,3-thiazol-5-yl)methyl]-2-methylpiperazin-1-yl]-2-(3-chlorophenyl)ethanone
SMILESCC1CN(Cc2cnc(N)s2)CCN1C(=O)Cc1cccc(Cl)c1
InChIInChI=1S/C17H21ClN4OS/c1-12-10-21(11-15-9-20-17(19)24-15)5-6-22(12)16(23)8-13-3-2-4-14(18)7-13/h2-4,7,9,12H,5-6,8,10-11H2,1H3,(H2,19,20)
InChIKeyYYYDOCSKZPWCRG-UHFFFAOYSA-N
MW364.90 g/mol
LogP2.65
Rot. Bonds4

About 1-[4-[(2-amino-1,3-thiazol-5-yl)methyl]-2-methylpiperazin-1-yl]-2-(3-chlorophenyl)ethanone

1-[4-[(2-amino-1,3-thiazol-5-yl)methyl]-2-methylpiperazin-1-yl]-2-(3-chlorophenyl)ethanone (PubChem CID 120903865) has the molecular formula C17H21ClN4OS and a molecular weight of 364.90 g/mol. Its IUPAC name is 1-[4-[(2-amino-1,3-thiazol-5-yl)methyl]-2-methylpiperazin-1-yl]-2-(3-chlorophenyl)ethanone.

Molecular Properties

Compound Name1-[4-[(2-amino-1,3-thiazol-5-yl)methyl]-2-methylpiperazin-1-yl]-2-(3-chlorophenyl)ethanone
PubChem CID120903865
Molecular FormulaC17H21ClN4OS
Molecular Weight364.90 g/mol
Exact Mass364.11
IUPAC Name1-[4-[(2-amino-1,3-thiazol-5-yl)methyl]-2-methylpiperazin-1-yl]-2-(3-chlorophenyl)ethanone
SMILESCC1CN(Cc2cnc(N)s2)CCN1C(=O)Cc1cccc(Cl)c1
InChIInChI=1S/C17H21ClN4OS/c1-12-10-21(11-15-9-20-17(19)24-15)5-6-22(12)16(23)8-13-3-2-4-14(18)7-13/h2-4,7,9,12H,5-6,8,10-11H2,1H3,(H2,19,20)
InChIKeyYYYDOCSKZPWCRG-UHFFFAOYSA-N
XLogP2.65
TPSA62.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.90
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-N-methyl-N-[2-[2-(4-propylpiperazin-1-yl)-1,3-thiazol-5-yl]ethyl]benzamide;dihydrobromide
CID 76313265
US20240000767, Example 94
CID 162435016
1-[2-(3-Chlorophenyl)ethyl]-4-({[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}amino)-2-pyrrolidinone
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3-chloro-N-[[2-[4-[(4-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-1,3-thiazol-5-yl]methyl]-2-methylbenzamide
CID 23108548
4-chloro-N-[[2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-1,3-thiazol-5-yl]methyl]benzamide
CID 23108591
3-chloro-N-[[2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-1,3-thiazol-5-yl]methyl]-2-methylbenzamide
CID 23108603
4-chloro-N-[[2-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-1,3-thiazol-5-yl]methyl]benzamide
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3-chloro-N-[[2-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-1,3-thiazol-5-yl]methyl]-2-methylbenzamide
CID 23108720
4-chloro-N-[[2-[4-[(4-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-1,3-thiazol-5-yl]methyl]benzamide
CID 23108751
(2S)-N-[(2-amino-1,3-thiazol-5-yl)methyl]-3-(4-fluorophenyl)-2-[[(2S)-2-[methyl(propan-2-yl)amino]propanoyl]amino]propanamide
CID 52919447
(2R)-N-[(2S)-1-[(2-amino-1,3-thiazol-5-yl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-1-methylpiperidine-2-carboxamide
CID 52919449
(2S)-N-[(2-amino-1,3-thiazol-5-yl)methyl]-2-[[(2S)-2-(diethylamino)propanoyl]amino]-3-(3,4-difluorophenyl)propanamide
CID 52919578

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-amino-1,3-thiazol-5-yl)methyl]-2-methylpiperazin-1-yl]-2-(3-chlorophenyl)ethanone?
The IUPAC name of 1-[4-[(2-amino-1,3-thiazol-5-yl)methyl]-2-methylpiperazin-1-yl]-2-(3-chlorophenyl)ethanone (CID 120903865) is 1-[4-[(2-amino-1,3-thiazol-5-yl)methyl]-2-methylpiperazin-1-yl]-2-(3-chlorophenyl)ethanone.
What is the SMILES notation for 1-[4-[(2-amino-1,3-thiazol-5-yl)methyl]-2-methylpiperazin-1-yl]-2-(3-chlorophenyl)ethanone?
The canonical SMILES for 1-[4-[(2-amino-1,3-thiazol-5-yl)methyl]-2-methylpiperazin-1-yl]-2-(3-chlorophenyl)ethanone is CC1CN(Cc2cnc(N)s2)CCN1C(=O)Cc1cccc(Cl)c1.
What is the InChIKey of 1-[4-[(2-amino-1,3-thiazol-5-yl)methyl]-2-methylpiperazin-1-yl]-2-(3-chlorophenyl)ethanone?
The InChIKey is YYYDOCSKZPWCRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN4OS/c1-12-10-21(11-15-9-20-17(19)24-15)5-6-22(12)16(23)8-13-3-2-4-14(18)7-13/h2-4,7,9,12H,5-6,8,10-11H2,1H3,(H2,19,20).
What are the key properties of 1-[4-[(2-amino-1,3-thiazol-5-yl)methyl]-2-methylpiperazin-1-yl]-2-(3-chlorophenyl)ethanone?
1-[4-[(2-amino-1,3-thiazol-5-yl)methyl]-2-methylpiperazin-1-yl]-2-(3-chlorophenyl)ethanone has a molecular weight of 364.90 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-amino-1,3-thiazol-5-yl)methyl]-2-methylpiperazin-1-yl]-2-(3-chlorophenyl)ethanone is sourced from PubChem (CID 120903865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).