1-[(3S)-4-[2-(2-methoxyphenyl)-1,3-thiazole-4-carbonyl]-3-methylpiperazin-1-yl]prop-2-en-1-one

C19H21N3O3S — CID 166411179

IUPAC1-[(3S)-4-[2-(2-methoxyphenyl)-1,3-thiazole-4-carbonyl]-3-methylpiperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(C(=O)c2csc(-c3ccccc3OC)n2)[C@@H](C)C1
InChIInChI=1S/C19H21N3O3S/c1-4-17(23)21-9-10-22(13(2)11-21)19(24)15-12-26-18(20-15)14-7-5-6-8-16(14)25-3/h4-8,12-13H,1,9-11H2,2-3H3/t13-/m0/s1
InChIKeyDJSQOFOCVGMPOP-ZDUSSCGKSA-N
MW371.46 g/mol
LogP2.68
Rot. Bonds4

About 1-[(3S)-4-[2-(2-methoxyphenyl)-1,3-thiazole-4-carbonyl]-3-methylpiperazin-1-yl]prop-2-en-1-one

1-[(3S)-4-[2-(2-methoxyphenyl)-1,3-thiazole-4-carbonyl]-3-methylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 166411179) has the molecular formula C19H21N3O3S and a molecular weight of 371.46 g/mol. Its IUPAC name is 1-[(3S)-4-[2-(2-methoxyphenyl)-1,3-thiazole-4-carbonyl]-3-methylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3S)-4-[2-(2-methoxyphenyl)-1,3-thiazole-4-carbonyl]-3-methylpiperazin-1-yl]prop-2-en-1-one
PubChem CID166411179
Molecular FormulaC19H21N3O3S
Molecular Weight371.46 g/mol
Exact Mass371.13
IUPAC Name1-[(3S)-4-[2-(2-methoxyphenyl)-1,3-thiazole-4-carbonyl]-3-methylpiperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(C(=O)c2csc(-c3ccccc3OC)n2)[C@@H](C)C1
InChIInChI=1S/C19H21N3O3S/c1-4-17(23)21-9-10-22(13(2)11-21)19(24)15-12-26-18(20-15)14-7-5-6-8-16(14)25-3/h4-8,12-13H,1,9-11H2,2-3H3/t13-/m0/s1
InChIKeyDJSQOFOCVGMPOP-ZDUSSCGKSA-N
XLogP2.68
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]-(3-methylpiperazin-1-yl)methanone;hydrochloride
CID 119577837
1-[2-(2-methoxyphenyl)-1,3-thiazole-4-carbonyl]piperidine-4-carboxylic acid
CID 154743864
(4-cyclopropyl-1,4-diazepan-1-yl)-[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methanone
CID 49074984
3-(2-methoxyphenyl)-1-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]propan-1-one
CID 172890049
[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]-(3-methylmorpholin-4-yl)methanone
CID 51078085
(3R)-2-[2-(2-methoxyphenyl)-1,3-thiazole-4-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 124685059
2-[4-[2-(2-methoxyphenyl)-1,3-thiazole-4-carbonyl]morpholin-2-yl]acetic acid
CID 126789660
3-[(3S)-1-[2-(2-methoxyphenyl)-1,3-thiazole-4-carbonyl]piperidin-3-yl]propanoic acid
CID 124688636
[2-(2-methylphenyl)-1,3-thiazol-4-yl]-(2-methylpiperidin-1-yl)methanone
CID 58924876
[5-(2-methoxyphenyl)-1,2-oxazol-3-yl]-(2-methylpiperidin-1-yl)methanone
CID 5128006
1-[(2R)-4-(2,6-dimethoxypyridine-4-carbonyl)-2-methylpiperazin-1-yl]prop-2-en-1-one
CID 172889356
ethyl 4-[2-(2,3-dimethoxyphenyl)-1,3-thiazole-4-carbonyl]piperazine-1-carboxylate
CID 36759632

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-4-[2-(2-methoxyphenyl)-1,3-thiazole-4-carbonyl]-3-methylpiperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3S)-4-[2-(2-methoxyphenyl)-1,3-thiazole-4-carbonyl]-3-methylpiperazin-1-yl]prop-2-en-1-one (CID 166411179) is 1-[(3S)-4-[2-(2-methoxyphenyl)-1,3-thiazole-4-carbonyl]-3-methylpiperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3S)-4-[2-(2-methoxyphenyl)-1,3-thiazole-4-carbonyl]-3-methylpiperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3S)-4-[2-(2-methoxyphenyl)-1,3-thiazole-4-carbonyl]-3-methylpiperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(C(=O)c2csc(-c3ccccc3OC)n2)[C@@H](C)C1.
What is the InChIKey of 1-[(3S)-4-[2-(2-methoxyphenyl)-1,3-thiazole-4-carbonyl]-3-methylpiperazin-1-yl]prop-2-en-1-one?
The InChIKey is DJSQOFOCVGMPOP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H21N3O3S/c1-4-17(23)21-9-10-22(13(2)11-21)19(24)15-12-26-18(20-15)14-7-5-6-8-16(14)25-3/h4-8,12-13H,1,9-11H2,2-3H3/t13-/m0/s1.
What are the key properties of 1-[(3S)-4-[2-(2-methoxyphenyl)-1,3-thiazole-4-carbonyl]-3-methylpiperazin-1-yl]prop-2-en-1-one?
1-[(3S)-4-[2-(2-methoxyphenyl)-1,3-thiazole-4-carbonyl]-3-methylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 371.46 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-4-[2-(2-methoxyphenyl)-1,3-thiazole-4-carbonyl]-3-methylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 166411179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).