7-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carbonyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one

C23H27N7O3S2 — CID 154653745

IUPAC7-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carbonyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one
SMILESCSc1cnc(NC[C@H](C)CNc2nc3ccc(C(=O)N4CCN5C(=O)OCC5C4)cc3s2)nc1
InChIInChI=1S/C23H27N7O3S2/c1-14(8-24-21-25-10-17(34-2)11-26-21)9-27-22-28-18-4-3-15(7-19(18)35-22)20(31)29-5-6-30-16(12-29)13-33-23(30)32/h3-4,7,10-11,14,16H,5-6,8-9,12-13H2,1-2H3,(H,27,28)(H,24,25,26)/t14-,16?/m0/s1
InChIKeyNHJPZFSEMDUQJX-LBAUFKAWSA-N
MW513.65 g/mol
LogP3.24
Rot. Bonds8

About 7-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carbonyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one

7-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carbonyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one (PubChem CID 154653745) has the molecular formula C23H27N7O3S2 and a molecular weight of 513.65 g/mol. Its IUPAC name is 7-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carbonyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one.

Molecular Properties

Compound Name7-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carbonyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one
PubChem CID154653745
Molecular FormulaC23H27N7O3S2
Molecular Weight513.65 g/mol
Exact Mass513.16
IUPAC Name7-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carbonyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one
SMILESCSc1cnc(NC[C@H](C)CNc2nc3ccc(C(=O)N4CCN5C(=O)OCC5C4)cc3s2)nc1
InChIInChI=1S/C23H27N7O3S2/c1-14(8-24-21-25-10-17(34-2)11-26-21)9-27-22-28-18-4-3-15(7-19(18)35-22)20(31)29-5-6-30-16(12-29)13-33-23(30)32/h3-4,7,10-11,14,16H,5-6,8-9,12-13H2,1-2H3,(H,27,28)(H,24,25,26)/t14-,16?/m0/s1
InChIKeyNHJPZFSEMDUQJX-LBAUFKAWSA-N
XLogP3.24
TPSA112.58 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.65
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 7-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carbonyl]-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-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carbonyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one?
The IUPAC name of 7-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carbonyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one (CID 154653745) is 7-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carbonyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one.
What is the SMILES notation for 7-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carbonyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one?
The canonical SMILES for 7-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carbonyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one is CSc1cnc(NC[C@H](C)CNc2nc3ccc(C(=O)N4CCN5C(=O)OCC5C4)cc3s2)nc1.
What is the InChIKey of 7-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carbonyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one?
The InChIKey is NHJPZFSEMDUQJX-LBAUFKAWSA-N. The full InChI is InChI=1S/C23H27N7O3S2/c1-14(8-24-21-25-10-17(34-2)11-26-21)9-27-22-28-18-4-3-15(7-19(18)35-22)20(31)29-5-6-30-16(12-29)13-33-23(30)32/h3-4,7,10-11,14,16H,5-6,8-9,12-13H2,1-2H3,(H,27,28)(H,24,25,26)/t14-,16?/m0/s1.
What are the key properties of 7-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carbonyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one?
7-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carbonyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one has a molecular weight of 513.65 g/mol, XLogP of 3.24, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carbonyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one is sourced from PubChem (CID 154653745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).