[2-[[3-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]-2-methylpropyl]amino]-1,3-benzothiazol-6-yl]-(4-hydroxypiperidin-1-yl)methanone

C22H26F2N6O3S — CID 154653450

IUPAC[2-[[3-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]-2-methylpropyl]amino]-1,3-benzothiazol-6-yl]-(4-hydroxypiperidin-1-yl)methanone
SMILESCC(CNc1ncc(OC(F)F)cn1)CNc1nc2ccc(C(=O)N3CCC(O)CC3)cc2s1
InChIInChI=1S/C22H26F2N6O3S/c1-13(9-25-21-26-11-16(12-27-21)33-20(23)24)10-28-22-29-17-3-2-14(8-18(17)34-22)19(32)30-6-4-15(31)5-7-30/h2-3,8,11-13,15,20,31H,4-7,9-10H2,1H3,(H,28,29)(H,25,26,27)
InChIKeyRWLUCDQDGJLAFY-UHFFFAOYSA-N
MW492.55 g/mol
LogP3.44
Rot. Bonds9

About [2-[[3-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]-2-methylpropyl]amino]-1,3-benzothiazol-6-yl]-(4-hydroxypiperidin-1-yl)methanone

[2-[[3-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]-2-methylpropyl]amino]-1,3-benzothiazol-6-yl]-(4-hydroxypiperidin-1-yl)methanone (PubChem CID 154653450) has the molecular formula C22H26F2N6O3S and a molecular weight of 492.55 g/mol. Its IUPAC name is [2-[[3-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]-2-methylpropyl]amino]-1,3-benzothiazol-6-yl]-(4-hydroxypiperidin-1-yl)methanone.

Molecular Properties

Compound Name[2-[[3-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]-2-methylpropyl]amino]-1,3-benzothiazol-6-yl]-(4-hydroxypiperidin-1-yl)methanone
PubChem CID154653450
Molecular FormulaC22H26F2N6O3S
Molecular Weight492.55 g/mol
Exact Mass492.18
IUPAC Name[2-[[3-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]-2-methylpropyl]amino]-1,3-benzothiazol-6-yl]-(4-hydroxypiperidin-1-yl)methanone
SMILESCC(CNc1ncc(OC(F)F)cn1)CNc1nc2ccc(C(=O)N3CCC(O)CC3)cc2s1
InChIInChI=1S/C22H26F2N6O3S/c1-13(9-25-21-26-11-16(12-27-21)33-20(23)24)10-28-22-29-17-3-2-14(8-18(17)34-22)19(32)30-6-4-15(31)5-7-30/h2-3,8,11-13,15,20,31H,4-7,9-10H2,1H3,(H,28,29)(H,25,26,27)
InChIKeyRWLUCDQDGJLAFY-UHFFFAOYSA-N
XLogP3.44
TPSA112.50 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.55
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [2-[[3-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]-2-methylpropyl]amino]-1,3-benzothiazol-6-yl]-(4-hydroxypiperidin-1-yl)methanone?
The IUPAC name of [2-[[3-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]-2-methylpropyl]amino]-1,3-benzothiazol-6-yl]-(4-hydroxypiperidin-1-yl)methanone (CID 154653450) is [2-[[3-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]-2-methylpropyl]amino]-1,3-benzothiazol-6-yl]-(4-hydroxypiperidin-1-yl)methanone.
What is the SMILES notation for [2-[[3-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]-2-methylpropyl]amino]-1,3-benzothiazol-6-yl]-(4-hydroxypiperidin-1-yl)methanone?
The canonical SMILES for [2-[[3-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]-2-methylpropyl]amino]-1,3-benzothiazol-6-yl]-(4-hydroxypiperidin-1-yl)methanone is CC(CNc1ncc(OC(F)F)cn1)CNc1nc2ccc(C(=O)N3CCC(O)CC3)cc2s1.
What is the InChIKey of [2-[[3-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]-2-methylpropyl]amino]-1,3-benzothiazol-6-yl]-(4-hydroxypiperidin-1-yl)methanone?
The InChIKey is RWLUCDQDGJLAFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F2N6O3S/c1-13(9-25-21-26-11-16(12-27-21)33-20(23)24)10-28-22-29-17-3-2-14(8-18(17)34-22)19(32)30-6-4-15(31)5-7-30/h2-3,8,11-13,15,20,31H,4-7,9-10H2,1H3,(H,28,29)(H,25,26,27).
What are the key properties of [2-[[3-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]-2-methylpropyl]amino]-1,3-benzothiazol-6-yl]-(4-hydroxypiperidin-1-yl)methanone?
[2-[[3-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]-2-methylpropyl]amino]-1,3-benzothiazol-6-yl]-(4-hydroxypiperidin-1-yl)methanone has a molecular weight of 492.55 g/mol, XLogP of 3.44, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]-2-methylpropyl]amino]-1,3-benzothiazol-6-yl]-(4-hydroxypiperidin-1-yl)methanone is sourced from PubChem (CID 154653450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).