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

C22H28N4O4S2 — CID 58074106

IUPACS-propan-2-yl 4-[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]oxypiperidine-1-carbothioate
SMILESCC(C)SC(=O)N1CCC(Oc2cc(N3CCc4cc(S(C)(=O)=O)ccc43)ncn2)CC1
InChIInChI=1S/C22H28N4O4S2/c1-15(2)31-22(27)25-9-7-17(8-10-25)30-21-13-20(23-14-24-21)26-11-6-16-12-18(32(3,28)29)4-5-19(16)26/h4-5,12-15,17H,6-11H2,1-3H3
InChIKeyKEOVTXYJBHMJJM-UHFFFAOYSA-N
MW476.62 g/mol
LogP3.68
Rot. Bonds5

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

S-propan-2-yl 4-[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]oxypiperidine-1-carbothioate (PubChem CID 58074106) has the molecular formula C22H28N4O4S2 and a molecular weight of 476.62 g/mol. Its IUPAC name is S-propan-2-yl 4-[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]oxypiperidine-1-carbothioate.

Molecular Properties

Compound NameS-propan-2-yl 4-[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]oxypiperidine-1-carbothioate
PubChem CID58074106
Molecular FormulaC22H28N4O4S2
Molecular Weight476.62 g/mol
Exact Mass476.16
IUPAC NameS-propan-2-yl 4-[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]oxypiperidine-1-carbothioate
SMILESCC(C)SC(=O)N1CCC(Oc2cc(N3CCc4cc(S(C)(=O)=O)ccc43)ncn2)CC1
InChIInChI=1S/C22H28N4O4S2/c1-15(2)31-22(27)25-9-7-17(8-10-25)30-21-13-20(23-14-24-21)26-11-6-16-12-18(32(3,28)29)4-5-19(16)26/h4-5,12-15,17H,6-11H2,1-3H3
InChIKeyKEOVTXYJBHMJJM-UHFFFAOYSA-N
XLogP3.68
TPSA92.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.62
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-propan-2-yl 4-[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]oxypiperidine-1-carbothioate?
The IUPAC name of S-propan-2-yl 4-[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]oxypiperidine-1-carbothioate (CID 58074106) is S-propan-2-yl 4-[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]oxypiperidine-1-carbothioate.
What is the SMILES notation for S-propan-2-yl 4-[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]oxypiperidine-1-carbothioate?
The canonical SMILES for S-propan-2-yl 4-[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]oxypiperidine-1-carbothioate is CC(C)SC(=O)N1CCC(Oc2cc(N3CCc4cc(S(C)(=O)=O)ccc43)ncn2)CC1.
What is the InChIKey of S-propan-2-yl 4-[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]oxypiperidine-1-carbothioate?
The InChIKey is KEOVTXYJBHMJJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O4S2/c1-15(2)31-22(27)25-9-7-17(8-10-25)30-21-13-20(23-14-24-21)26-11-6-16-12-18(32(3,28)29)4-5-19(16)26/h4-5,12-15,17H,6-11H2,1-3H3.
What are the key properties of S-propan-2-yl 4-[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]oxypiperidine-1-carbothioate?
S-propan-2-yl 4-[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]oxypiperidine-1-carbothioate has a molecular weight of 476.62 g/mol, XLogP of 3.68, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for S-propan-2-yl 4-[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]oxypiperidine-1-carbothioate is sourced from PubChem (CID 58074106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).