S-propan-2-yl 4-[6-(7-fluoro-5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]oxypiperidine-1-carbothioate

C22H27FN4O4S2 — CID 58074112

IUPACS-propan-2-yl 4-[6-(7-fluoro-5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]oxypiperidine-1-carbothioate
SMILESCC(C)SC(=O)N1CCC(Oc2cc(N3CCc4cc(S(C)(=O)=O)cc(F)c43)ncn2)CC1
InChIInChI=1S/C22H27FN4O4S2/c1-14(2)32-22(28)26-7-5-16(6-8-26)31-20-12-19(24-13-25-20)27-9-4-15-10-17(33(3,29)30)11-18(23)21(15)27/h10-14,16H,4-9H2,1-3H3
InChIKeyVIQYZUIFXDMGNY-UHFFFAOYSA-N
MW494.61 g/mol
LogP3.82
Rot. Bonds5

About S-propan-2-yl 4-[6-(7-fluoro-5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]oxypiperidine-1-carbothioate

S-propan-2-yl 4-[6-(7-fluoro-5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]oxypiperidine-1-carbothioate (PubChem CID 58074112) has the molecular formula C22H27FN4O4S2 and a molecular weight of 494.61 g/mol. Its IUPAC name is S-propan-2-yl 4-[6-(7-fluoro-5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]oxypiperidine-1-carbothioate.

Molecular Properties

Compound NameS-propan-2-yl 4-[6-(7-fluoro-5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]oxypiperidine-1-carbothioate
PubChem CID58074112
Molecular FormulaC22H27FN4O4S2
Molecular Weight494.61 g/mol
Exact Mass494.15
IUPAC NameS-propan-2-yl 4-[6-(7-fluoro-5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]oxypiperidine-1-carbothioate
SMILESCC(C)SC(=O)N1CCC(Oc2cc(N3CCc4cc(S(C)(=O)=O)cc(F)c43)ncn2)CC1
InChIInChI=1S/C22H27FN4O4S2/c1-14(2)32-22(28)26-7-5-16(6-8-26)31-20-12-19(24-13-25-20)27-9-4-15-10-17(33(3,29)30)11-18(23)21(15)27/h10-14,16H,4-9H2,1-3H3
InChIKeyVIQYZUIFXDMGNY-UHFFFAOYSA-N
XLogP3.82
TPSA92.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.61
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-[4-[6-(7-fluoro-5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]oxypiperidin-1-yl]-3-(methoxymethyl)-1,2,4-oxadiazole
CID 58074133
propan-2-yl 4-[6-(5-methylsulfonyl-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)pyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 59566499
S-propan-2-yl 4-[6-[5-[(2-methoxyacetyl)amino]-2,3-dihydroindol-1-yl]pyrimidin-4-yl]oxypiperidine-1-carbothioate
CID 58074092
(4-fluorophenyl) 4-[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 68563078
O-methyl 4-[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]oxypiperidine-1-carbothioate
CID 123564398
cyclopentylmethyl 4-[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 68563988
benzyl 4-[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 68562874
2-fluoro-4-[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]oxypiperidine-1-carboxylic acid
CID 68671305
propan-2-yl 4-[6-[5-(methylsulfamoyl)-2,3-dihydroindol-1-yl]pyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 68561417
propan-2-yl 4-[6-[5-(2-hydroxyethylsulfonyl)-2,3-dihydroindol-1-yl]pyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 59566490
tert-butyl 3-[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]oxyazetidine-1-carboxylate
CID 58116590
1-[6-(azetidin-3-yloxy)pyrimidin-4-yl]-5-methylsulfonyl-2,3-dihydroindole
CID 90825088

Frequently Asked Questions

What is the IUPAC name of S-propan-2-yl 4-[6-(7-fluoro-5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]oxypiperidine-1-carbothioate?
The IUPAC name of S-propan-2-yl 4-[6-(7-fluoro-5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]oxypiperidine-1-carbothioate (CID 58074112) is S-propan-2-yl 4-[6-(7-fluoro-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-(7-fluoro-5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]oxypiperidine-1-carbothioate?
The canonical SMILES for S-propan-2-yl 4-[6-(7-fluoro-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)cc(F)c43)ncn2)CC1.
What is the InChIKey of S-propan-2-yl 4-[6-(7-fluoro-5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]oxypiperidine-1-carbothioate?
The InChIKey is VIQYZUIFXDMGNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN4O4S2/c1-14(2)32-22(28)26-7-5-16(6-8-26)31-20-12-19(24-13-25-20)27-9-4-15-10-17(33(3,29)30)11-18(23)21(15)27/h10-14,16H,4-9H2,1-3H3.
What are the key properties of S-propan-2-yl 4-[6-(7-fluoro-5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]oxypiperidine-1-carbothioate?
S-propan-2-yl 4-[6-(7-fluoro-5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]oxypiperidine-1-carbothioate has a molecular weight of 494.61 g/mol, XLogP of 3.82, 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-(7-fluoro-5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]oxypiperidine-1-carbothioate is sourced from PubChem (CID 58074112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).