1-[10-[4-(1,3-thiazol-2-ylmethoxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]prop-2-en-1-one

C23H19N5O3S — CID 155755951

IUPAC1-[10-[4-(1,3-thiazol-2-ylmethoxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCOc2c1ccc1ncnc(Nc3ccc(OCc4nccs4)cc3)c21
InChIInChI=1S/C23H19N5O3S/c1-2-20(29)28-10-11-30-22-18(28)8-7-17-21(22)23(26-14-25-17)27-15-3-5-16(6-4-15)31-13-19-24-9-12-32-19/h2-9,12,14H,1,10-11,13H2,(H,25,26,27)
InChIKeyRPWQNTIGFPVPJY-UHFFFAOYSA-N
MW445.50 g/mol
LogP4.32
Rot. Bonds6

About 1-[10-[4-(1,3-thiazol-2-ylmethoxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]prop-2-en-1-one

1-[10-[4-(1,3-thiazol-2-ylmethoxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]prop-2-en-1-one (PubChem CID 155755951) has the molecular formula C23H19N5O3S and a molecular weight of 445.50 g/mol. Its IUPAC name is 1-[10-[4-(1,3-thiazol-2-ylmethoxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[10-[4-(1,3-thiazol-2-ylmethoxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]prop-2-en-1-one
PubChem CID155755951
Molecular FormulaC23H19N5O3S
Molecular Weight445.50 g/mol
Exact Mass445.12
IUPAC Name1-[10-[4-(1,3-thiazol-2-ylmethoxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCOc2c1ccc1ncnc(Nc3ccc(OCc4nccs4)cc3)c21
InChIInChI=1S/C23H19N5O3S/c1-2-20(29)28-10-11-30-22-18(28)8-7-17-21(22)23(26-14-25-17)27-15-3-5-16(6-4-15)31-13-19-24-9-12-32-19/h2-9,12,14H,1,10-11,13H2,(H,25,26,27)
InChIKeyRPWQNTIGFPVPJY-UHFFFAOYSA-N
XLogP4.32
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[10-[4-(1,3-thiazol-2-ylmethoxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]prop-2-en-1-one?
The IUPAC name of 1-[10-[4-(1,3-thiazol-2-ylmethoxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]prop-2-en-1-one (CID 155755951) is 1-[10-[4-(1,3-thiazol-2-ylmethoxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[10-[4-(1,3-thiazol-2-ylmethoxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]prop-2-en-1-one?
The canonical SMILES for 1-[10-[4-(1,3-thiazol-2-ylmethoxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]prop-2-en-1-one is C=CC(=O)N1CCOc2c1ccc1ncnc(Nc3ccc(OCc4nccs4)cc3)c21.
What is the InChIKey of 1-[10-[4-(1,3-thiazol-2-ylmethoxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]prop-2-en-1-one?
The InChIKey is RPWQNTIGFPVPJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5O3S/c1-2-20(29)28-10-11-30-22-18(28)8-7-17-21(22)23(26-14-25-17)27-15-3-5-16(6-4-15)31-13-19-24-9-12-32-19/h2-9,12,14H,1,10-11,13H2,(H,25,26,27).
What are the key properties of 1-[10-[4-(1,3-thiazol-2-ylmethoxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]prop-2-en-1-one?
1-[10-[4-(1,3-thiazol-2-ylmethoxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]prop-2-en-1-one has a molecular weight of 445.50 g/mol, XLogP of 4.32, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[10-[4-(1,3-thiazol-2-ylmethoxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]prop-2-en-1-one is sourced from PubChem (CID 155755951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).