(3aR,6aS)-3-[1-[(3-methyl-1,2-thiazol-5-yl)methyl]piperidin-4-yl]-5-propanoyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one

C18H26N4O3S — CID 167829296

IUPAC(3aR,6aS)-3-[1-[(3-methyl-1,2-thiazol-5-yl)methyl]piperidin-4-yl]-5-propanoyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
SMILESCCC(=O)N1C[C@@H]2OC(=O)N(C3CCN(Cc4cc(C)ns4)CC3)[C@@H]2C1
InChIInChI=1S/C18H26N4O3S/c1-3-17(23)21-10-15-16(11-21)25-18(24)22(15)13-4-6-20(7-5-13)9-14-8-12(2)19-26-14/h8,13,15-16H,3-7,9-11H2,1-2H3/t15-,16+/m1/s1
InChIKeyJGRYUUXUEXEULO-CVEARBPZSA-N
MW378.50 g/mol
LogP1.86
Rot. Bonds4

About (3aR,6aS)-3-[1-[(3-methyl-1,2-thiazol-5-yl)methyl]piperidin-4-yl]-5-propanoyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one

(3aR,6aS)-3-[1-[(3-methyl-1,2-thiazol-5-yl)methyl]piperidin-4-yl]-5-propanoyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one (PubChem CID 167829296) has the molecular formula C18H26N4O3S and a molecular weight of 378.50 g/mol. Its IUPAC name is (3aR,6aS)-3-[1-[(3-methyl-1,2-thiazol-5-yl)methyl]piperidin-4-yl]-5-propanoyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one.

Molecular Properties

Compound Name(3aR,6aS)-3-[1-[(3-methyl-1,2-thiazol-5-yl)methyl]piperidin-4-yl]-5-propanoyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
PubChem CID167829296
Molecular FormulaC18H26N4O3S
Molecular Weight378.50 g/mol
Exact Mass378.17
IUPAC Name(3aR,6aS)-3-[1-[(3-methyl-1,2-thiazol-5-yl)methyl]piperidin-4-yl]-5-propanoyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
SMILESCCC(=O)N1C[C@@H]2OC(=O)N(C3CCN(Cc4cc(C)ns4)CC3)[C@@H]2C1
InChIInChI=1S/C18H26N4O3S/c1-3-17(23)21-10-15-16(11-21)25-18(24)22(15)13-4-6-20(7-5-13)9-14-8-12(2)19-26-14/h8,13,15-16H,3-7,9-11H2,1-2H3/t15-,16+/m1/s1
InChIKeyJGRYUUXUEXEULO-CVEARBPZSA-N
XLogP1.86
TPSA65.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-3-[1-[(3-methyl-1,2-thiazol-5-yl)methyl]piperidin-4-yl]-5-propanoyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one?
The IUPAC name of (3aR,6aS)-3-[1-[(3-methyl-1,2-thiazol-5-yl)methyl]piperidin-4-yl]-5-propanoyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one (CID 167829296) is (3aR,6aS)-3-[1-[(3-methyl-1,2-thiazol-5-yl)methyl]piperidin-4-yl]-5-propanoyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one.
What is the SMILES notation for (3aR,6aS)-3-[1-[(3-methyl-1,2-thiazol-5-yl)methyl]piperidin-4-yl]-5-propanoyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one?
The canonical SMILES for (3aR,6aS)-3-[1-[(3-methyl-1,2-thiazol-5-yl)methyl]piperidin-4-yl]-5-propanoyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one is CCC(=O)N1C[C@@H]2OC(=O)N(C3CCN(Cc4cc(C)ns4)CC3)[C@@H]2C1.
What is the InChIKey of (3aR,6aS)-3-[1-[(3-methyl-1,2-thiazol-5-yl)methyl]piperidin-4-yl]-5-propanoyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one?
The InChIKey is JGRYUUXUEXEULO-CVEARBPZSA-N. The full InChI is InChI=1S/C18H26N4O3S/c1-3-17(23)21-10-15-16(11-21)25-18(24)22(15)13-4-6-20(7-5-13)9-14-8-12(2)19-26-14/h8,13,15-16H,3-7,9-11H2,1-2H3/t15-,16+/m1/s1.
What are the key properties of (3aR,6aS)-3-[1-[(3-methyl-1,2-thiazol-5-yl)methyl]piperidin-4-yl]-5-propanoyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one?
(3aR,6aS)-3-[1-[(3-methyl-1,2-thiazol-5-yl)methyl]piperidin-4-yl]-5-propanoyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one has a molecular weight of 378.50 g/mol, XLogP of 1.86, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-3-[1-[(3-methyl-1,2-thiazol-5-yl)methyl]piperidin-4-yl]-5-propanoyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one is sourced from PubChem (CID 167829296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).