5-[(3aS,6aR)-5-(2-propylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3H-1,3,4-thiadiazol-2-one

C18H22N4O2S — CID 167745002

IUPAC5-[(3aS,6aR)-5-(2-propylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3H-1,3,4-thiadiazol-2-one
SMILESCCCc1ccccc1C(=O)N1C[C@@H]2CN(c3n[nH]c(=O)s3)C[C@@H]2C1
InChIInChI=1S/C18H22N4O2S/c1-2-5-12-6-3-4-7-15(12)16(23)21-8-13-10-22(11-14(13)9-21)17-19-20-18(24)25-17/h3-4,6-7,13-14H,2,5,8-11H2,1H3,(H,20,24)/t13-,14+
InChIKeyQUFUBVLIDPSQKT-OKILXGFUSA-N
MW358.47 g/mol
LogP1.99
Rot. Bonds4

About 5-[(3aS,6aR)-5-(2-propylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3H-1,3,4-thiadiazol-2-one

5-[(3aS,6aR)-5-(2-propylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3H-1,3,4-thiadiazol-2-one (PubChem CID 167745002) has the molecular formula C18H22N4O2S and a molecular weight of 358.47 g/mol. Its IUPAC name is 5-[(3aS,6aR)-5-(2-propylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3H-1,3,4-thiadiazol-2-one.

Molecular Properties

Compound Name5-[(3aS,6aR)-5-(2-propylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3H-1,3,4-thiadiazol-2-one
PubChem CID167745002
Molecular FormulaC18H22N4O2S
Molecular Weight358.47 g/mol
Exact Mass358.15
IUPAC Name5-[(3aS,6aR)-5-(2-propylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3H-1,3,4-thiadiazol-2-one
SMILESCCCc1ccccc1C(=O)N1C[C@@H]2CN(c3n[nH]c(=O)s3)C[C@@H]2C1
InChIInChI=1S/C18H22N4O2S/c1-2-5-12-6-3-4-7-15(12)16(23)21-8-13-10-22(11-14(13)9-21)17-19-20-18(24)25-17/h3-4,6-7,13-14H,2,5,8-11H2,1H3,(H,20,24)/t13-,14+
InChIKeyQUFUBVLIDPSQKT-OKILXGFUSA-N
XLogP1.99
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.47
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-[(3aS,6aR)-5-(2-propylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3H-1,3,4-thiadiazol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(3aS,6aR)-5-(2-propylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3H-1,3,4-thiadiazol-2-one?
The IUPAC name of 5-[(3aS,6aR)-5-(2-propylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3H-1,3,4-thiadiazol-2-one (CID 167745002) is 5-[(3aS,6aR)-5-(2-propylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3H-1,3,4-thiadiazol-2-one.
What is the SMILES notation for 5-[(3aS,6aR)-5-(2-propylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3H-1,3,4-thiadiazol-2-one?
The canonical SMILES for 5-[(3aS,6aR)-5-(2-propylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3H-1,3,4-thiadiazol-2-one is CCCc1ccccc1C(=O)N1C[C@@H]2CN(c3n[nH]c(=O)s3)C[C@@H]2C1.
What is the InChIKey of 5-[(3aS,6aR)-5-(2-propylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3H-1,3,4-thiadiazol-2-one?
The InChIKey is QUFUBVLIDPSQKT-OKILXGFUSA-N. The full InChI is InChI=1S/C18H22N4O2S/c1-2-5-12-6-3-4-7-15(12)16(23)21-8-13-10-22(11-14(13)9-21)17-19-20-18(24)25-17/h3-4,6-7,13-14H,2,5,8-11H2,1H3,(H,20,24)/t13-,14+.
What are the key properties of 5-[(3aS,6aR)-5-(2-propylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3H-1,3,4-thiadiazol-2-one?
5-[(3aS,6aR)-5-(2-propylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3H-1,3,4-thiadiazol-2-one has a molecular weight of 358.47 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3aS,6aR)-5-(2-propylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3H-1,3,4-thiadiazol-2-one is sourced from PubChem (CID 167745002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).