O-methyl 4-[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]oxypiperidine-1-carbothioate

C20H24N4O4S2 — CID 123564398

IUPACO-methyl 4-[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]oxypiperidine-1-carbothioate
SMILESCOC(=S)N1CCC(Oc2cc(N3CCc4cc(S(C)(=O)=O)ccc43)ncn2)CC1
InChIInChI=1S/C20H24N4O4S2/c1-27-20(29)23-8-6-15(7-9-23)28-19-12-18(21-13-22-19)24-10-5-14-11-16(30(2,25)26)3-4-17(14)24/h3-4,11-13,15H,5-10H2,1-2H3
InChIKeyPRTWIFLDZWQHCN-UHFFFAOYSA-N
MW448.57 g/mol
LogP2.35
Rot. Bonds4

About O-methyl 4-[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]oxypiperidine-1-carbothioate

O-methyl 4-[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]oxypiperidine-1-carbothioate (PubChem CID 123564398) has the molecular formula C20H24N4O4S2 and a molecular weight of 448.57 g/mol. Its IUPAC name is O-methyl 4-[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]oxypiperidine-1-carbothioate.

Molecular Properties

Compound NameO-methyl 4-[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]oxypiperidine-1-carbothioate
PubChem CID123564398
Molecular FormulaC20H24N4O4S2
Molecular Weight448.57 g/mol
Exact Mass448.12
IUPAC NameO-methyl 4-[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]oxypiperidine-1-carbothioate
SMILESCOC(=S)N1CCC(Oc2cc(N3CCc4cc(S(C)(=O)=O)ccc43)ncn2)CC1
InChIInChI=1S/C20H24N4O4S2/c1-27-20(29)23-8-6-15(7-9-23)28-19-12-18(21-13-22-19)24-10-5-14-11-16(30(2,25)26)3-4-17(14)24/h3-4,11-13,15H,5-10H2,1-2H3
InChIKeyPRTWIFLDZWQHCN-UHFFFAOYSA-N
XLogP2.35
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of O-methyl 4-[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]oxypiperidine-1-carbothioate?
The IUPAC name of O-methyl 4-[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]oxypiperidine-1-carbothioate (CID 123564398) is O-methyl 4-[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]oxypiperidine-1-carbothioate.
What is the SMILES notation for O-methyl 4-[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]oxypiperidine-1-carbothioate?
The canonical SMILES for O-methyl 4-[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]oxypiperidine-1-carbothioate is COC(=S)N1CCC(Oc2cc(N3CCc4cc(S(C)(=O)=O)ccc43)ncn2)CC1.
What is the InChIKey of O-methyl 4-[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]oxypiperidine-1-carbothioate?
The InChIKey is PRTWIFLDZWQHCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O4S2/c1-27-20(29)23-8-6-15(7-9-23)28-19-12-18(21-13-22-19)24-10-5-14-11-16(30(2,25)26)3-4-17(14)24/h3-4,11-13,15H,5-10H2,1-2H3.
What are the key properties of O-methyl 4-[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]oxypiperidine-1-carbothioate?
O-methyl 4-[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]oxypiperidine-1-carbothioate has a molecular weight of 448.57 g/mol, XLogP of 2.35, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for O-methyl 4-[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]oxypiperidine-1-carbothioate is sourced from PubChem (CID 123564398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).