1-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]butane-1,4-dione

C22H28N4O3S — CID 56562821

IUPAC1-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]butane-1,4-dione
SMILESCCc1nc(CN2CCN(C(=O)CCC(=O)N3CCOc4ccccc43)CC2)cs1
InChIInChI=1S/C22H28N4O3S/c1-2-20-23-17(16-30-20)15-24-9-11-25(12-10-24)21(27)7-8-22(28)26-13-14-29-19-6-4-3-5-18(19)26/h3-6,16H,2,7-15H2,1H3
InChIKeyIJMJAWYUUREWID-UHFFFAOYSA-N
MW428.56 g/mol
LogP2.56
Rot. Bonds6

About 1-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]butane-1,4-dione

1-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]butane-1,4-dione (PubChem CID 56562821) has the molecular formula C22H28N4O3S and a molecular weight of 428.56 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]butane-1,4-dione.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]butane-1,4-dione
PubChem CID56562821
Molecular FormulaC22H28N4O3S
Molecular Weight428.56 g/mol
Exact Mass428.19
IUPAC Name1-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]butane-1,4-dione
SMILESCCc1nc(CN2CCN(C(=O)CCC(=O)N3CCOc4ccccc43)CC2)cs1
InChIInChI=1S/C22H28N4O3S/c1-2-20-23-17(16-30-20)15-24-9-11-25(12-10-24)21(27)7-8-22(28)26-13-14-29-19-6-4-3-5-18(19)26/h3-6,16H,2,7-15H2,1H3
InChIKeyIJMJAWYUUREWID-UHFFFAOYSA-N
XLogP2.56
TPSA65.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.56
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]butane-1,4-dione with MolForge

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Related Compounds

1-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]butane-1,4-dione
CID 56567469
3-(2-aminophenyl)-1-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propan-1-one
CID 120612711
1-[4-(2-chlorophenyl)piperazin-1-yl]-4-(2,3-dihydro-1,4-benzoxazin-4-yl)butane-1,4-dione
CID 56560282
(E)-1-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 60578284
2-amino-1-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-2-methylpropan-1-one
CID 119864313
2-(4-aminophenyl)-1-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]ethanone
CID 119864315
1-[2-[4-[4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanoyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione
CID 56567090
1-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-[4-(3-methoxyphenyl)piperazin-1-yl]butane-1,4-dione
CID 56562177
1-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-4-(2,3-dihydro-1,4-benzoxazin-4-yl)butane-1,4-dione
CID 56566039
5-bromo-N-[2-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-2-oxoethyl]furan-2-carboxamide
CID 56580342
4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-4-oxobutanamide
CID 56559579
4-[4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanoyl]-N-(3-methylphenyl)piperazine-1-carboxamide
CID 56565913

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]butane-1,4-dione?
The IUPAC name of 1-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]butane-1,4-dione (CID 56562821) is 1-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]butane-1,4-dione.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]butane-1,4-dione?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]butane-1,4-dione is CCc1nc(CN2CCN(C(=O)CCC(=O)N3CCOc4ccccc43)CC2)cs1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]butane-1,4-dione?
The InChIKey is IJMJAWYUUREWID-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3S/c1-2-20-23-17(16-30-20)15-24-9-11-25(12-10-24)21(27)7-8-22(28)26-13-14-29-19-6-4-3-5-18(19)26/h3-6,16H,2,7-15H2,1H3.
What are the key properties of 1-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]butane-1,4-dione?
1-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]butane-1,4-dione has a molecular weight of 428.56 g/mol, XLogP of 2.56, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]butane-1,4-dione is sourced from PubChem (CID 56562821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).