5-[2-[[(2S)-3-[[5-(difluoromethylsulfanyl)pyrimidin-2-yl]amino]-2-methylpropyl]amino]-1,3-benzothiazole-6-carbonyl]-3,3a,4,6,7,7a-hexahydrofuro[3,4-c]pyridin-1-one

C24H26F2N6O3S2 — CID 155114505

IUPAC5-[2-[[(2S)-3-[[5-(difluoromethylsulfanyl)pyrimidin-2-yl]amino]-2-methylpropyl]amino]-1,3-benzothiazole-6-carbonyl]-3,3a,4,6,7,7a-hexahydrofuro[3,4-c]pyridin-1-one
SMILESC[C@@H](CNc1ncc(SC(F)F)cn1)CNc1nc2ccc(C(=O)N3CCC4C(=O)OCC4C3)cc2s1
InChIInChI=1S/C24H26F2N6O3S2/c1-13(7-27-23-28-9-16(10-29-23)36-22(25)26)8-30-24-31-18-3-2-14(6-19(18)37-24)20(33)32-5-4-17-15(11-32)12-35-21(17)34/h2-3,6,9-10,13,15,17,22H,4-5,7-8,11-12H2,1H3,(H,30,31)(H,27,28,29)/t13-,15?,17?/m0/s1
InChIKeyVVJXAORXAZMDAQ-KTAKPFMOSA-N
MW548.64 g/mol
LogP4.20
Rot. Bonds9

About 5-[2-[[(2S)-3-[[5-(difluoromethylsulfanyl)pyrimidin-2-yl]amino]-2-methylpropyl]amino]-1,3-benzothiazole-6-carbonyl]-3,3a,4,6,7,7a-hexahydrofuro[3,4-c]pyridin-1-one

5-[2-[[(2S)-3-[[5-(difluoromethylsulfanyl)pyrimidin-2-yl]amino]-2-methylpropyl]amino]-1,3-benzothiazole-6-carbonyl]-3,3a,4,6,7,7a-hexahydrofuro[3,4-c]pyridin-1-one (PubChem CID 155114505) has the molecular formula C24H26F2N6O3S2 and a molecular weight of 548.64 g/mol. Its IUPAC name is 5-[2-[[(2S)-3-[[5-(difluoromethylsulfanyl)pyrimidin-2-yl]amino]-2-methylpropyl]amino]-1,3-benzothiazole-6-carbonyl]-3,3a,4,6,7,7a-hexahydrofuro[3,4-c]pyridin-1-one.

Molecular Properties

Compound Name5-[2-[[(2S)-3-[[5-(difluoromethylsulfanyl)pyrimidin-2-yl]amino]-2-methylpropyl]amino]-1,3-benzothiazole-6-carbonyl]-3,3a,4,6,7,7a-hexahydrofuro[3,4-c]pyridin-1-one
PubChem CID155114505
Molecular FormulaC24H26F2N6O3S2
Molecular Weight548.64 g/mol
Exact Mass548.15
IUPAC Name5-[2-[[(2S)-3-[[5-(difluoromethylsulfanyl)pyrimidin-2-yl]amino]-2-methylpropyl]amino]-1,3-benzothiazole-6-carbonyl]-3,3a,4,6,7,7a-hexahydrofuro[3,4-c]pyridin-1-one
SMILESC[C@@H](CNc1ncc(SC(F)F)cn1)CNc1nc2ccc(C(=O)N3CCC4C(=O)OCC4C3)cc2s1
InChIInChI=1S/C24H26F2N6O3S2/c1-13(7-27-23-28-9-16(10-29-23)36-22(25)26)8-30-24-31-18-3-2-14(6-19(18)37-24)20(33)32-5-4-17-15(11-32)12-35-21(17)34/h2-3,6,9-10,13,15,17,22H,4-5,7-8,11-12H2,1H3,(H,30,31)(H,27,28,29)/t13-,15?,17?/m0/s1
InChIKeyVVJXAORXAZMDAQ-KTAKPFMOSA-N
XLogP4.20
TPSA109.34 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.64
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 5-[2-[[(2S)-3-[[5-(difluoromethylsulfanyl)pyrimidin-2-yl]amino]-2-methylpropyl]amino]-1,3-benzothiazole-6-carbonyl]-3,3a,4,6,7,7a-hexahydrofuro[3,4-c]pyridin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[[(2S)-3-[[5-(difluoromethylsulfanyl)pyrimidin-2-yl]amino]-2-methylpropyl]amino]-1,3-benzothiazole-6-carbonyl]-3,3a,4,6,7,7a-hexahydrofuro[3,4-c]pyridin-1-one?
The IUPAC name of 5-[2-[[(2S)-3-[[5-(difluoromethylsulfanyl)pyrimidin-2-yl]amino]-2-methylpropyl]amino]-1,3-benzothiazole-6-carbonyl]-3,3a,4,6,7,7a-hexahydrofuro[3,4-c]pyridin-1-one (CID 155114505) is 5-[2-[[(2S)-3-[[5-(difluoromethylsulfanyl)pyrimidin-2-yl]amino]-2-methylpropyl]amino]-1,3-benzothiazole-6-carbonyl]-3,3a,4,6,7,7a-hexahydrofuro[3,4-c]pyridin-1-one.
What is the SMILES notation for 5-[2-[[(2S)-3-[[5-(difluoromethylsulfanyl)pyrimidin-2-yl]amino]-2-methylpropyl]amino]-1,3-benzothiazole-6-carbonyl]-3,3a,4,6,7,7a-hexahydrofuro[3,4-c]pyridin-1-one?
The canonical SMILES for 5-[2-[[(2S)-3-[[5-(difluoromethylsulfanyl)pyrimidin-2-yl]amino]-2-methylpropyl]amino]-1,3-benzothiazole-6-carbonyl]-3,3a,4,6,7,7a-hexahydrofuro[3,4-c]pyridin-1-one is C[C@@H](CNc1ncc(SC(F)F)cn1)CNc1nc2ccc(C(=O)N3CCC4C(=O)OCC4C3)cc2s1.
What is the InChIKey of 5-[2-[[(2S)-3-[[5-(difluoromethylsulfanyl)pyrimidin-2-yl]amino]-2-methylpropyl]amino]-1,3-benzothiazole-6-carbonyl]-3,3a,4,6,7,7a-hexahydrofuro[3,4-c]pyridin-1-one?
The InChIKey is VVJXAORXAZMDAQ-KTAKPFMOSA-N. The full InChI is InChI=1S/C24H26F2N6O3S2/c1-13(7-27-23-28-9-16(10-29-23)36-22(25)26)8-30-24-31-18-3-2-14(6-19(18)37-24)20(33)32-5-4-17-15(11-32)12-35-21(17)34/h2-3,6,9-10,13,15,17,22H,4-5,7-8,11-12H2,1H3,(H,30,31)(H,27,28,29)/t13-,15?,17?/m0/s1.
What are the key properties of 5-[2-[[(2S)-3-[[5-(difluoromethylsulfanyl)pyrimidin-2-yl]amino]-2-methylpropyl]amino]-1,3-benzothiazole-6-carbonyl]-3,3a,4,6,7,7a-hexahydrofuro[3,4-c]pyridin-1-one?
5-[2-[[(2S)-3-[[5-(difluoromethylsulfanyl)pyrimidin-2-yl]amino]-2-methylpropyl]amino]-1,3-benzothiazole-6-carbonyl]-3,3a,4,6,7,7a-hexahydrofuro[3,4-c]pyridin-1-one has a molecular weight of 548.64 g/mol, XLogP of 4.20, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[[(2S)-3-[[5-(difluoromethylsulfanyl)pyrimidin-2-yl]amino]-2-methylpropyl]amino]-1,3-benzothiazole-6-carbonyl]-3,3a,4,6,7,7a-hexahydrofuro[3,4-c]pyridin-1-one is sourced from PubChem (CID 155114505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).