4-[3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]-3-propan-2-ylpiperazin-2-one

C21H25N3O3S — CID 72687206

IUPAC4-[3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]-3-propan-2-ylpiperazin-2-one
SMILESCc1nc(COc2ccccc2C=CC(=O)N2CCNC(=O)C2C(C)C)cs1
InChIInChI=1S/C21H25N3O3S/c1-14(2)20-21(26)22-10-11-24(20)19(25)9-8-16-6-4-5-7-18(16)27-12-17-13-28-15(3)23-17/h4-9,13-14,20H,10-12H2,1-3H3,(H,22,26)
InChIKeyYPYFEQZMZQWHGN-UHFFFAOYSA-N
MW399.52 g/mol
LogP3.03
Rot. Bonds6

About 4-[3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]-3-propan-2-ylpiperazin-2-one

4-[3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]-3-propan-2-ylpiperazin-2-one (PubChem CID 72687206) has the molecular formula C21H25N3O3S and a molecular weight of 399.52 g/mol. Its IUPAC name is 4-[3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]-3-propan-2-ylpiperazin-2-one.

Molecular Properties

Compound Name4-[3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]-3-propan-2-ylpiperazin-2-one
PubChem CID72687206
Molecular FormulaC21H25N3O3S
Molecular Weight399.52 g/mol
Exact Mass399.16
IUPAC Name4-[3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]-3-propan-2-ylpiperazin-2-one
SMILESCc1nc(COc2ccccc2C=CC(=O)N2CCNC(=O)C2C(C)C)cs1
InChIInChI=1S/C21H25N3O3S/c1-14(2)20-21(26)22-10-11-24(20)19(25)9-8-16-6-4-5-7-18(16)27-12-17-13-28-15(3)23-17/h4-9,13-14,20H,10-12H2,1-3H3,(H,22,26)
InChIKeyYPYFEQZMZQWHGN-UHFFFAOYSA-N
XLogP3.03
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(4-methyl-2-phenylpiperazin-1-yl)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-en-1-one
CID 42931939
(E)-1-[4-(2-chlorophenyl)piperazin-1-yl]-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-en-1-one
CID 26014762
(E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)prop-2-en-1-one
CID 26052907
N,N-diethyl-2-[4-[(E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]piperazin-1-yl]acetamide
CID 55491606
1-[4-(2,6-dimethylmorpholine-4-carbonyl)piperidin-1-yl]-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-en-1-one
CID 55672942
(E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-1-[3-(morpholine-4-carbonyl)piperidin-1-yl]prop-2-en-1-one
CID 55520303
(E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]prop-2-enamide
CID 25486306
(E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N'-(2,3,4,5,6-pentafluorophenyl)prop-2-enehydrazide
CID 26053287
methyl 3-[[(E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]amino]-3-phenylpropanoate
CID 24612144
(E)-N-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 55963725
(E)-N-hexyl-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 46538160
(E)-N-(benzimidazol-1-yl)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 24669672

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]-3-propan-2-ylpiperazin-2-one?
The IUPAC name of 4-[3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]-3-propan-2-ylpiperazin-2-one (CID 72687206) is 4-[3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]-3-propan-2-ylpiperazin-2-one.
What is the SMILES notation for 4-[3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]-3-propan-2-ylpiperazin-2-one?
The canonical SMILES for 4-[3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]-3-propan-2-ylpiperazin-2-one is Cc1nc(COc2ccccc2C=CC(=O)N2CCNC(=O)C2C(C)C)cs1.
What is the InChIKey of 4-[3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]-3-propan-2-ylpiperazin-2-one?
The InChIKey is YPYFEQZMZQWHGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3S/c1-14(2)20-21(26)22-10-11-24(20)19(25)9-8-16-6-4-5-7-18(16)27-12-17-13-28-15(3)23-17/h4-9,13-14,20H,10-12H2,1-3H3,(H,22,26).
What are the key properties of 4-[3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]-3-propan-2-ylpiperazin-2-one?
4-[3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]-3-propan-2-ylpiperazin-2-one has a molecular weight of 399.52 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]-3-propan-2-ylpiperazin-2-one is sourced from PubChem (CID 72687206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).