1-[2-methyl-4-(4-methylphenyl)piperazin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one

C19H25N3OS — CID 70787803

IUPAC1-[2-methyl-4-(4-methylphenyl)piperazin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
SMILESCc1ccc(N2CCN(C(=O)CCc3scnc3C)C(C)C2)cc1
InChIInChI=1S/C19H25N3OS/c1-14-4-6-17(7-5-14)21-10-11-22(15(2)12-21)19(23)9-8-18-16(3)20-13-24-18/h4-7,13,15H,8-12H2,1-3H3
InChIKeyWPNQQOATDAWLJH-UHFFFAOYSA-N
MW343.50 g/mol
LogP3.43
Rot. Bonds4

About 1-[2-methyl-4-(4-methylphenyl)piperazin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one

1-[2-methyl-4-(4-methylphenyl)piperazin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one (PubChem CID 70787803) has the molecular formula C19H25N3OS and a molecular weight of 343.50 g/mol. Its IUPAC name is 1-[2-methyl-4-(4-methylphenyl)piperazin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one.

Molecular Properties

Compound Name1-[2-methyl-4-(4-methylphenyl)piperazin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
PubChem CID70787803
Molecular FormulaC19H25N3OS
Molecular Weight343.50 g/mol
Exact Mass343.17
IUPAC Name1-[2-methyl-4-(4-methylphenyl)piperazin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
SMILESCc1ccc(N2CCN(C(=O)CCc3scnc3C)C(C)C2)cc1
InChIInChI=1S/C19H25N3OS/c1-14-4-6-17(7-5-14)21-10-11-22(15(2)12-21)19(23)9-8-18-16(3)20-13-24-18/h4-7,13,15H,8-12H2,1-3H3
InChIKeyWPNQQOATDAWLJH-UHFFFAOYSA-N
XLogP3.43
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.50
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

1-[(2R)-2-(4-fluorophenyl)azetidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
CID 96578697
1-[4-(4-methoxyphenyl)-2-methylpiperazin-1-yl]-3-pyridin-4-ylpropan-1-one
CID 70772439
(2R)-4-[4-(2-methoxyethoxy)phenyl]-2-methylpiperazine-1-carboxylic acid
CID 166758998
1-[(2R)-2-methyl-4-phenylpiperazin-1-yl]-3-pyrrol-1-ylpropan-1-one
CID 95549415
3-(4-methyl-1,3-thiazol-5-yl)-1-(4-pyrimidin-2-yloxypiperidin-1-yl)propan-1-one
CID 72862369
2-methyl-6-[2-methyl-4-(4-methylphenyl)piperazine-1-carbonyl]pyridazin-3-one
CID 45196110
2-[5-(azepan-1-ylmethyl)tetrazol-1-yl]-1-[2-methyl-4-(4-methylphenyl)piperazin-1-yl]ethanone
CID 45172808
4-methylbenzoic acid;2-(4-methyl-1,3-thiazol-5-yl)ethanol
CID 175030808
3-(4-methyl-1,3-thiazol-5-yl)-1-(3-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)propan-1-one
CID 70708808
(3-hydroxy-2-methylphenyl)-[2-methyl-4-(4-methylphenyl)piperazin-1-yl]methanone
CID 70736458
3-imidazo[1,2-a]pyridin-2-yl-1-[(2S)-4-(4-methoxyphenyl)-2-methylpiperazin-1-yl]propan-1-one
CID 95889415
3-imidazo[1,2-a]pyridin-2-yl-1-[(2R)-4-(4-methoxyphenyl)-2-methylpiperazin-1-yl]propan-1-one
CID 95889414

Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-4-(4-methylphenyl)piperazin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one?
The IUPAC name of 1-[2-methyl-4-(4-methylphenyl)piperazin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one (CID 70787803) is 1-[2-methyl-4-(4-methylphenyl)piperazin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one.
What is the SMILES notation for 1-[2-methyl-4-(4-methylphenyl)piperazin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one?
The canonical SMILES for 1-[2-methyl-4-(4-methylphenyl)piperazin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one is Cc1ccc(N2CCN(C(=O)CCc3scnc3C)C(C)C2)cc1.
What is the InChIKey of 1-[2-methyl-4-(4-methylphenyl)piperazin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one?
The InChIKey is WPNQQOATDAWLJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3OS/c1-14-4-6-17(7-5-14)21-10-11-22(15(2)12-21)19(23)9-8-18-16(3)20-13-24-18/h4-7,13,15H,8-12H2,1-3H3.
What are the key properties of 1-[2-methyl-4-(4-methylphenyl)piperazin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one?
1-[2-methyl-4-(4-methylphenyl)piperazin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one has a molecular weight of 343.50 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methyl-4-(4-methylphenyl)piperazin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one is sourced from PubChem (CID 70787803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).