5-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1,3-thiazol-2-amine

C25H31FN6OS — CID 166120285

IUPAC5-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1,3-thiazol-2-amine
SMILESCC(C)N1CCOc2c(F)cc(-c3cnc(Nc4ccc(CN5CCN(C)CC5)cn4)s3)cc21
InChIInChI=1S/C25H31FN6OS/c1-17(2)32-10-11-33-24-20(26)12-19(13-21(24)32)22-15-28-25(34-22)29-23-5-4-18(14-27-23)16-31-8-6-30(3)7-9-31/h4-5,12-15,17H,6-11,16H2,1-3H3,(H,27,28,29)
InChIKeyPGIRSSQNDNWJIX-UHFFFAOYSA-N
MW482.63 g/mol
LogP4.44
Rot. Bonds6

About 5-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1,3-thiazol-2-amine

5-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1,3-thiazol-2-amine (PubChem CID 166120285) has the molecular formula C25H31FN6OS and a molecular weight of 482.63 g/mol. Its IUPAC name is 5-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1,3-thiazol-2-amine.

Molecular Properties

Compound Name5-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1,3-thiazol-2-amine
PubChem CID166120285
Molecular FormulaC25H31FN6OS
Molecular Weight482.63 g/mol
Exact Mass482.23
IUPAC Name5-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1,3-thiazol-2-amine
SMILESCC(C)N1CCOc2c(F)cc(-c3cnc(Nc4ccc(CN5CCN(C)CC5)cn4)s3)cc21
InChIInChI=1S/C25H31FN6OS/c1-17(2)32-10-11-33-24-20(26)12-19(13-21(24)32)22-15-28-25(34-22)29-23-5-4-18(14-27-23)16-31-8-6-30(3)7-9-31/h4-5,12-15,17H,6-11,16H2,1-3H3,(H,27,28,29)
InChIKeyPGIRSSQNDNWJIX-UHFFFAOYSA-N
XLogP4.44
TPSA56.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.63
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1,3-thiazol-2-amine with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 5-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1,3-thiazol-2-amine?
The IUPAC name of 5-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1,3-thiazol-2-amine (CID 166120285) is 5-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1,3-thiazol-2-amine.
What is the SMILES notation for 5-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1,3-thiazol-2-amine?
The canonical SMILES for 5-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1,3-thiazol-2-amine is CC(C)N1CCOc2c(F)cc(-c3cnc(Nc4ccc(CN5CCN(C)CC5)cn4)s3)cc21.
What is the InChIKey of 5-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1,3-thiazol-2-amine?
The InChIKey is PGIRSSQNDNWJIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN6OS/c1-17(2)32-10-11-33-24-20(26)12-19(13-21(24)32)22-15-28-25(34-22)29-23-5-4-18(14-27-23)16-31-8-6-30(3)7-9-31/h4-5,12-15,17H,6-11,16H2,1-3H3,(H,27,28,29).
What are the key properties of 5-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1,3-thiazol-2-amine?
5-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1,3-thiazol-2-amine has a molecular weight of 482.63 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1,3-thiazol-2-amine is sourced from PubChem (CID 166120285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).