2-(3-methylpiperidin-1-yl)-N-(1-propan-2-ylsulfonylindol-5-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide

C22H25F3N4O4S — CID 162601336

IUPAC2-(3-methylpiperidin-1-yl)-N-(1-propan-2-ylsulfonylindol-5-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
SMILESCC1CCCN(c2nc(C(F)(F)F)c(C(=O)Nc3ccc4c(ccn4S(=O)(=O)C(C)C)c3)o2)C1
InChIInChI=1S/C22H25F3N4O4S/c1-13(2)34(31,32)29-10-8-15-11-16(6-7-17(15)29)26-20(30)18-19(22(23,24)25)27-21(33-18)28-9-4-5-14(3)12-28/h6-8,10-11,13-14H,4-5,9,12H2,1-3H3,(H,26,30)
InChIKeyNHFWPVKAIKNPOQ-UHFFFAOYSA-N
MW498.53 g/mol
LogP4.72
Rot. Bonds5

About 2-(3-methylpiperidin-1-yl)-N-(1-propan-2-ylsulfonylindol-5-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide

2-(3-methylpiperidin-1-yl)-N-(1-propan-2-ylsulfonylindol-5-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide (PubChem CID 162601336) has the molecular formula C22H25F3N4O4S and a molecular weight of 498.53 g/mol. Its IUPAC name is 2-(3-methylpiperidin-1-yl)-N-(1-propan-2-ylsulfonylindol-5-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide.

Molecular Properties

Compound Name2-(3-methylpiperidin-1-yl)-N-(1-propan-2-ylsulfonylindol-5-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
PubChem CID162601336
Molecular FormulaC22H25F3N4O4S
Molecular Weight498.53 g/mol
Exact Mass498.15
IUPAC Name2-(3-methylpiperidin-1-yl)-N-(1-propan-2-ylsulfonylindol-5-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
SMILESCC1CCCN(c2nc(C(F)(F)F)c(C(=O)Nc3ccc4c(ccn4S(=O)(=O)C(C)C)c3)o2)C1
InChIInChI=1S/C22H25F3N4O4S/c1-13(2)34(31,32)29-10-8-15-11-16(6-7-17(15)29)26-20(30)18-19(22(23,24)25)27-21(33-18)28-9-4-5-14(3)12-28/h6-8,10-11,13-14H,4-5,9,12H2,1-3H3,(H,26,30)
InChIKeyNHFWPVKAIKNPOQ-UHFFFAOYSA-N
XLogP4.72
TPSA97.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.53
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methylpiperidin-1-yl)-N-(1-propan-2-ylsulfonylindol-5-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?
The IUPAC name of 2-(3-methylpiperidin-1-yl)-N-(1-propan-2-ylsulfonylindol-5-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide (CID 162601336) is 2-(3-methylpiperidin-1-yl)-N-(1-propan-2-ylsulfonylindol-5-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide.
What is the SMILES notation for 2-(3-methylpiperidin-1-yl)-N-(1-propan-2-ylsulfonylindol-5-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?
The canonical SMILES for 2-(3-methylpiperidin-1-yl)-N-(1-propan-2-ylsulfonylindol-5-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide is CC1CCCN(c2nc(C(F)(F)F)c(C(=O)Nc3ccc4c(ccn4S(=O)(=O)C(C)C)c3)o2)C1.
What is the InChIKey of 2-(3-methylpiperidin-1-yl)-N-(1-propan-2-ylsulfonylindol-5-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?
The InChIKey is NHFWPVKAIKNPOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N4O4S/c1-13(2)34(31,32)29-10-8-15-11-16(6-7-17(15)29)26-20(30)18-19(22(23,24)25)27-21(33-18)28-9-4-5-14(3)12-28/h6-8,10-11,13-14H,4-5,9,12H2,1-3H3,(H,26,30).
What are the key properties of 2-(3-methylpiperidin-1-yl)-N-(1-propan-2-ylsulfonylindol-5-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?
2-(3-methylpiperidin-1-yl)-N-(1-propan-2-ylsulfonylindol-5-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide has a molecular weight of 498.53 g/mol, XLogP of 4.72, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylpiperidin-1-yl)-N-(1-propan-2-ylsulfonylindol-5-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide is sourced from PubChem (CID 162601336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).