7-[[2-[[3-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]-2-methylpropyl]amino]-1,3-benzothiazol-6-yl]sulfonyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one

C22H25F2N7O5S2 — CID 154653680

IUPAC7-[[2-[[3-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]-2-methylpropyl]amino]-1,3-benzothiazol-6-yl]sulfonyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one
SMILESCC(CNc1ncc(OC(F)F)cn1)CNc1nc2ccc(S(=O)(=O)N3CCN4C(=O)OCC4C3)cc2s1
InChIInChI=1S/C22H25F2N7O5S2/c1-13(7-25-20-26-9-15(10-27-20)36-19(23)24)8-28-21-29-17-3-2-16(6-18(17)37-21)38(33,34)30-4-5-31-14(11-30)12-35-22(31)32/h2-3,6,9-10,13-14,19H,4-5,7-8,11-12H2,1H3,(H,28,29)(H,25,26,27)
InChIKeyVNEMTXAREZJJQR-UHFFFAOYSA-N
MW569.62 g/mol
LogP2.67
Rot. Bonds10

About 7-[[2-[[3-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]-2-methylpropyl]amino]-1,3-benzothiazol-6-yl]sulfonyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one

7-[[2-[[3-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]-2-methylpropyl]amino]-1,3-benzothiazol-6-yl]sulfonyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one (PubChem CID 154653680) has the molecular formula C22H25F2N7O5S2 and a molecular weight of 569.62 g/mol. Its IUPAC name is 7-[[2-[[3-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]-2-methylpropyl]amino]-1,3-benzothiazol-6-yl]sulfonyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one.

Molecular Properties

Compound Name7-[[2-[[3-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]-2-methylpropyl]amino]-1,3-benzothiazol-6-yl]sulfonyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one
PubChem CID154653680
Molecular FormulaC22H25F2N7O5S2
Molecular Weight569.62 g/mol
Exact Mass569.13
IUPAC Name7-[[2-[[3-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]-2-methylpropyl]amino]-1,3-benzothiazol-6-yl]sulfonyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one
SMILESCC(CNc1ncc(OC(F)F)cn1)CNc1nc2ccc(S(=O)(=O)N3CCN4C(=O)OCC4C3)cc2s1
InChIInChI=1S/C22H25F2N7O5S2/c1-13(7-25-20-26-9-15(10-27-20)36-19(23)24)8-28-21-29-17-3-2-16(6-18(17)37-21)38(33,34)30-4-5-31-14(11-30)12-35-22(31)32/h2-3,6,9-10,13-14,19H,4-5,7-8,11-12H2,1H3,(H,28,29)(H,25,26,27)
InChIKeyVNEMTXAREZJJQR-UHFFFAOYSA-N
XLogP2.67
TPSA138.88 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.62
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 7-[[2-[[3-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]-2-methylpropyl]amino]-1,3-benzothiazol-6-yl]sulfonyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[[2-[[3-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]-2-methylpropyl]amino]-1,3-benzothiazol-6-yl]sulfonyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one?
The IUPAC name of 7-[[2-[[3-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]-2-methylpropyl]amino]-1,3-benzothiazol-6-yl]sulfonyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one (CID 154653680) is 7-[[2-[[3-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]-2-methylpropyl]amino]-1,3-benzothiazol-6-yl]sulfonyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one.
What is the SMILES notation for 7-[[2-[[3-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]-2-methylpropyl]amino]-1,3-benzothiazol-6-yl]sulfonyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one?
The canonical SMILES for 7-[[2-[[3-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]-2-methylpropyl]amino]-1,3-benzothiazol-6-yl]sulfonyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one is CC(CNc1ncc(OC(F)F)cn1)CNc1nc2ccc(S(=O)(=O)N3CCN4C(=O)OCC4C3)cc2s1.
What is the InChIKey of 7-[[2-[[3-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]-2-methylpropyl]amino]-1,3-benzothiazol-6-yl]sulfonyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one?
The InChIKey is VNEMTXAREZJJQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F2N7O5S2/c1-13(7-25-20-26-9-15(10-27-20)36-19(23)24)8-28-21-29-17-3-2-16(6-18(17)37-21)38(33,34)30-4-5-31-14(11-30)12-35-22(31)32/h2-3,6,9-10,13-14,19H,4-5,7-8,11-12H2,1H3,(H,28,29)(H,25,26,27).
What are the key properties of 7-[[2-[[3-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]-2-methylpropyl]amino]-1,3-benzothiazol-6-yl]sulfonyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one?
7-[[2-[[3-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]-2-methylpropyl]amino]-1,3-benzothiazol-6-yl]sulfonyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one has a molecular weight of 569.62 g/mol, XLogP of 2.67, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[2-[[3-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]-2-methylpropyl]amino]-1,3-benzothiazol-6-yl]sulfonyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one is sourced from PubChem (CID 154653680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).