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

C24H27N7O3S2 — CID 154653902

IUPAC(8aS)-7-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazole-6-carbonyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one
SMILESCSc1cnc(N[C@H]2CC[C@H](Nc3nc4ccc(C(=O)N5CCN6C(=O)OC[C@@H]6C5)cc4s3)C2)nc1
InChIInChI=1S/C24H27N7O3S2/c1-35-18-10-25-22(26-11-18)27-15-3-4-16(9-15)28-23-29-19-5-2-14(8-20(19)36-23)21(32)30-6-7-31-17(12-30)13-34-24(31)33/h2,5,8,10-11,15-17H,3-4,6-7,9,12-13H2,1H3,(H,28,29)(H,25,26,27)/t15-,16-,17-/m0/s1
InChIKeyAKNUDWLEJJYQRI-ULQDDVLXSA-N
MW525.66 g/mol
LogP3.53
Rot. Bonds6

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

(8aS)-7-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazole-6-carbonyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one (PubChem CID 154653902) has the molecular formula C24H27N7O3S2 and a molecular weight of 525.66 g/mol. Its IUPAC name is (8aS)-7-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazole-6-carbonyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one.

Molecular Properties

Compound Name(8aS)-7-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazole-6-carbonyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one
PubChem CID154653902
Molecular FormulaC24H27N7O3S2
Molecular Weight525.66 g/mol
Exact Mass525.16
IUPAC Name(8aS)-7-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazole-6-carbonyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one
SMILESCSc1cnc(N[C@H]2CC[C@H](Nc3nc4ccc(C(=O)N5CCN6C(=O)OC[C@@H]6C5)cc4s3)C2)nc1
InChIInChI=1S/C24H27N7O3S2/c1-35-18-10-25-22(26-11-18)27-15-3-4-16(9-15)28-23-29-19-5-2-14(8-20(19)36-23)21(32)30-6-7-31-17(12-30)13-34-24(31)33/h2,5,8,10-11,15-17H,3-4,6-7,9,12-13H2,1H3,(H,28,29)(H,25,26,27)/t15-,16-,17-/m0/s1
InChIKeyAKNUDWLEJJYQRI-ULQDDVLXSA-N
XLogP3.53
TPSA112.58 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.66
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (8aS)-7-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]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 (8aS)-7-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]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 (8aS)-7-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazole-6-carbonyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one (CID 154653902) is (8aS)-7-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]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 (8aS)-7-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]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 (8aS)-7-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazole-6-carbonyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one is CSc1cnc(N[C@H]2CC[C@H](Nc3nc4ccc(C(=O)N5CCN6C(=O)OC[C@@H]6C5)cc4s3)C2)nc1.
What is the InChIKey of (8aS)-7-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazole-6-carbonyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one?
The InChIKey is AKNUDWLEJJYQRI-ULQDDVLXSA-N. The full InChI is InChI=1S/C24H27N7O3S2/c1-35-18-10-25-22(26-11-18)27-15-3-4-16(9-15)28-23-29-19-5-2-14(8-20(19)36-23)21(32)30-6-7-31-17(12-30)13-34-24(31)33/h2,5,8,10-11,15-17H,3-4,6-7,9,12-13H2,1H3,(H,28,29)(H,25,26,27)/t15-,16-,17-/m0/s1.
What are the key properties of (8aS)-7-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazole-6-carbonyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one?
(8aS)-7-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]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 525.66 g/mol, XLogP of 3.53, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (8aS)-7-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]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 154653902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).