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

C24H31N5O4S — CID 58074092

IUPACS-propan-2-yl 4-[6-[5-[(2-methoxyacetyl)amino]-2,3-dihydroindol-1-yl]pyrimidin-4-yl]oxypiperidine-1-carbothioate
SMILESCOCC(=O)Nc1ccc2c(c1)CCN2c1cc(OC2CCN(C(=O)SC(C)C)CC2)ncn1
InChIInChI=1S/C24H31N5O4S/c1-16(2)34-24(31)28-9-7-19(8-10-28)33-23-13-21(25-15-26-23)29-11-6-17-12-18(4-5-20(17)29)27-22(30)14-32-3/h4-5,12-13,15-16,19H,6-11,14H2,1-3H3,(H,27,30)
InChIKeyOFNPDTACHUZNLK-UHFFFAOYSA-N
MW485.61 g/mol
LogP3.86
Rot. Bonds7

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

S-propan-2-yl 4-[6-[5-[(2-methoxyacetyl)amino]-2,3-dihydroindol-1-yl]pyrimidin-4-yl]oxypiperidine-1-carbothioate (PubChem CID 58074092) has the molecular formula C24H31N5O4S and a molecular weight of 485.61 g/mol. Its IUPAC name is S-propan-2-yl 4-[6-[5-[(2-methoxyacetyl)amino]-2,3-dihydroindol-1-yl]pyrimidin-4-yl]oxypiperidine-1-carbothioate.

Molecular Properties

Compound NameS-propan-2-yl 4-[6-[5-[(2-methoxyacetyl)amino]-2,3-dihydroindol-1-yl]pyrimidin-4-yl]oxypiperidine-1-carbothioate
PubChem CID58074092
Molecular FormulaC24H31N5O4S
Molecular Weight485.61 g/mol
Exact Mass485.21
IUPAC NameS-propan-2-yl 4-[6-[5-[(2-methoxyacetyl)amino]-2,3-dihydroindol-1-yl]pyrimidin-4-yl]oxypiperidine-1-carbothioate
SMILESCOCC(=O)Nc1ccc2c(c1)CCN2c1cc(OC2CCN(C(=O)SC(C)C)CC2)ncn1
InChIInChI=1S/C24H31N5O4S/c1-16(2)34-24(31)28-9-7-19(8-10-28)33-23-13-21(25-15-26-23)29-11-6-17-12-18(4-5-20(17)29)27-22(30)14-32-3/h4-5,12-13,15-16,19H,6-11,14H2,1-3H3,(H,27,30)
InChIKeyOFNPDTACHUZNLK-UHFFFAOYSA-N
XLogP3.86
TPSA96.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.61
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl 4-[6-[5-(oxolane-2-carbonylamino)-2,3-dihydroindol-1-yl]pyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 70866292
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
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
(4-fluorophenyl) 4-[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 68563078
2-methoxy-N-[1-(2-methylpropanoyl)-3,4-dihydro-2H-quinolin-6-yl]acetamide
CID 7656750
tert-butyl 3-[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]oxyazetidine-1-carboxylate
CID 58116590
4-[6-(2,3-dihydropyrrolo[3,2-b]pyridin-1-yl)pyrimidin-4-yl]oxypiperidine-1-carboxylic acid
CID 68756271
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-methylsulfonyl-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)pyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 59566499
methyl 7-[(2-methoxyacetyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 121034747

Frequently Asked Questions

What is the IUPAC name of S-propan-2-yl 4-[6-[5-[(2-methoxyacetyl)amino]-2,3-dihydroindol-1-yl]pyrimidin-4-yl]oxypiperidine-1-carbothioate?
The IUPAC name of S-propan-2-yl 4-[6-[5-[(2-methoxyacetyl)amino]-2,3-dihydroindol-1-yl]pyrimidin-4-yl]oxypiperidine-1-carbothioate (CID 58074092) is S-propan-2-yl 4-[6-[5-[(2-methoxyacetyl)amino]-2,3-dihydroindol-1-yl]pyrimidin-4-yl]oxypiperidine-1-carbothioate.
What is the SMILES notation for S-propan-2-yl 4-[6-[5-[(2-methoxyacetyl)amino]-2,3-dihydroindol-1-yl]pyrimidin-4-yl]oxypiperidine-1-carbothioate?
The canonical SMILES for S-propan-2-yl 4-[6-[5-[(2-methoxyacetyl)amino]-2,3-dihydroindol-1-yl]pyrimidin-4-yl]oxypiperidine-1-carbothioate is COCC(=O)Nc1ccc2c(c1)CCN2c1cc(OC2CCN(C(=O)SC(C)C)CC2)ncn1.
What is the InChIKey of S-propan-2-yl 4-[6-[5-[(2-methoxyacetyl)amino]-2,3-dihydroindol-1-yl]pyrimidin-4-yl]oxypiperidine-1-carbothioate?
The InChIKey is OFNPDTACHUZNLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O4S/c1-16(2)34-24(31)28-9-7-19(8-10-28)33-23-13-21(25-15-26-23)29-11-6-17-12-18(4-5-20(17)29)27-22(30)14-32-3/h4-5,12-13,15-16,19H,6-11,14H2,1-3H3,(H,27,30).
What are the key properties of S-propan-2-yl 4-[6-[5-[(2-methoxyacetyl)amino]-2,3-dihydroindol-1-yl]pyrimidin-4-yl]oxypiperidine-1-carbothioate?
S-propan-2-yl 4-[6-[5-[(2-methoxyacetyl)amino]-2,3-dihydroindol-1-yl]pyrimidin-4-yl]oxypiperidine-1-carbothioate has a molecular weight of 485.61 g/mol, XLogP of 3.86, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for S-propan-2-yl 4-[6-[5-[(2-methoxyacetyl)amino]-2,3-dihydroindol-1-yl]pyrimidin-4-yl]oxypiperidine-1-carbothioate is sourced from PubChem (CID 58074092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).