5-(4-cyclopentylsulfanyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl)-N-methyloxan-3-amine

C17H31N3OS — CID 144608185

IUPAC5-(4-cyclopentylsulfanyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl)-N-methyloxan-3-amine
SMILESCNC1COCC(N2CCC3C2CCN3SC2CCCC2)C1
InChIInChI=1S/C17H31N3OS/c1-18-13-10-14(12-21-11-13)19-8-6-17-16(19)7-9-20(17)22-15-4-2-3-5-15/h13-18H,2-12H2,1H3
InChIKeyGKSWXBNYHUNYGV-UHFFFAOYSA-N
MW325.52 g/mol
LogP2.10
Rot. Bonds4

About 5-(4-cyclopentylsulfanyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl)-N-methyloxan-3-amine

5-(4-cyclopentylsulfanyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl)-N-methyloxan-3-amine (PubChem CID 144608185) has the molecular formula C17H31N3OS and a molecular weight of 325.52 g/mol. Its IUPAC name is 5-(4-cyclopentylsulfanyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl)-N-methyloxan-3-amine.

Molecular Properties

Compound Name5-(4-cyclopentylsulfanyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl)-N-methyloxan-3-amine
PubChem CID144608185
Molecular FormulaC17H31N3OS
Molecular Weight325.52 g/mol
Exact Mass325.22
IUPAC Name5-(4-cyclopentylsulfanyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl)-N-methyloxan-3-amine
SMILESCNC1COCC(N2CCC3C2CCN3SC2CCCC2)C1
InChIInChI=1S/C17H31N3OS/c1-18-13-10-14(12-21-11-13)19-8-6-17-16(19)7-9-20(17)22-15-4-2-3-5-15/h13-18H,2-12H2,1H3
InChIKeyGKSWXBNYHUNYGV-UHFFFAOYSA-N
XLogP2.10
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.52
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-cyclopentylsulfanyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl)-N-methyloxan-3-amine?
The IUPAC name of 5-(4-cyclopentylsulfanyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl)-N-methyloxan-3-amine (CID 144608185) is 5-(4-cyclopentylsulfanyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl)-N-methyloxan-3-amine.
What is the SMILES notation for 5-(4-cyclopentylsulfanyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl)-N-methyloxan-3-amine?
The canonical SMILES for 5-(4-cyclopentylsulfanyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl)-N-methyloxan-3-amine is CNC1COCC(N2CCC3C2CCN3SC2CCCC2)C1.
What is the InChIKey of 5-(4-cyclopentylsulfanyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl)-N-methyloxan-3-amine?
The InChIKey is GKSWXBNYHUNYGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N3OS/c1-18-13-10-14(12-21-11-13)19-8-6-17-16(19)7-9-20(17)22-15-4-2-3-5-15/h13-18H,2-12H2,1H3.
What are the key properties of 5-(4-cyclopentylsulfanyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl)-N-methyloxan-3-amine?
5-(4-cyclopentylsulfanyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl)-N-methyloxan-3-amine has a molecular weight of 325.52 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-cyclopentylsulfanyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl)-N-methyloxan-3-amine is sourced from PubChem (CID 144608185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).