2-tert-butyl-N-[[3-[1-ethyl-4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]-1,3-thiazole-5-carboxamide

C27H34FN7O2S — CID 157047964

IUPAC2-tert-butyl-N-[[3-[1-ethyl-4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]-1,3-thiazole-5-carboxamide
SMILESCCn1c(-c2noc(CNC(=O)c3cnc(C(C)(C)C)s3)n2)cc2c(N[C@@H]3CCN(C)C[C@@H]3F)cccc21
InChIInChI=1S/C27H34FN7O2S/c1-6-35-20-9-7-8-18(31-19-10-11-34(5)15-17(19)28)16(20)12-21(35)24-32-23(37-33-24)14-29-25(36)22-13-30-26(38-22)27(2,3)4/h7-9,12-13,17,19,31H,6,10-11,14-15H2,1-5H3,(H,29,36)/t17-,19+/m0/s1
InChIKeyJUNPGDMIOPFUIP-PKOBYXMFSA-N
MW539.68 g/mol
LogP4.85
Rot. Bonds7

About 2-tert-butyl-N-[[3-[1-ethyl-4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]-1,3-thiazole-5-carboxamide

2-tert-butyl-N-[[3-[1-ethyl-4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]-1,3-thiazole-5-carboxamide (PubChem CID 157047964) has the molecular formula C27H34FN7O2S and a molecular weight of 539.68 g/mol. Its IUPAC name is 2-tert-butyl-N-[[3-[1-ethyl-4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-tert-butyl-N-[[3-[1-ethyl-4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]-1,3-thiazole-5-carboxamide
PubChem CID157047964
Molecular FormulaC27H34FN7O2S
Molecular Weight539.68 g/mol
Exact Mass539.25
IUPAC Name2-tert-butyl-N-[[3-[1-ethyl-4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]-1,3-thiazole-5-carboxamide
SMILESCCn1c(-c2noc(CNC(=O)c3cnc(C(C)(C)C)s3)n2)cc2c(N[C@@H]3CCN(C)C[C@@H]3F)cccc21
InChIInChI=1S/C27H34FN7O2S/c1-6-35-20-9-7-8-18(31-19-10-11-34(5)15-17(19)28)16(20)12-21(35)24-32-23(37-33-24)14-29-25(36)22-13-30-26(38-22)27(2,3)4/h7-9,12-13,17,19,31H,6,10-11,14-15H2,1-5H3,(H,29,36)/t17-,19+/m0/s1
InChIKeyJUNPGDMIOPFUIP-PKOBYXMFSA-N
XLogP4.85
TPSA101.11 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.68
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-tert-butyl-N-[[3-[1-ethyl-4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]-1,3-thiazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-N-[[3-[1-ethyl-4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-tert-butyl-N-[[3-[1-ethyl-4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]-1,3-thiazole-5-carboxamide (CID 157047964) is 2-tert-butyl-N-[[3-[1-ethyl-4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-tert-butyl-N-[[3-[1-ethyl-4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-tert-butyl-N-[[3-[1-ethyl-4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]-1,3-thiazole-5-carboxamide is CCn1c(-c2noc(CNC(=O)c3cnc(C(C)(C)C)s3)n2)cc2c(N[C@@H]3CCN(C)C[C@@H]3F)cccc21.
What is the InChIKey of 2-tert-butyl-N-[[3-[1-ethyl-4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]-1,3-thiazole-5-carboxamide?
The InChIKey is JUNPGDMIOPFUIP-PKOBYXMFSA-N. The full InChI is InChI=1S/C27H34FN7O2S/c1-6-35-20-9-7-8-18(31-19-10-11-34(5)15-17(19)28)16(20)12-21(35)24-32-23(37-33-24)14-29-25(36)22-13-30-26(38-22)27(2,3)4/h7-9,12-13,17,19,31H,6,10-11,14-15H2,1-5H3,(H,29,36)/t17-,19+/m0/s1.
What are the key properties of 2-tert-butyl-N-[[3-[1-ethyl-4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]-1,3-thiazole-5-carboxamide?
2-tert-butyl-N-[[3-[1-ethyl-4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]-1,3-thiazole-5-carboxamide has a molecular weight of 539.68 g/mol, XLogP of 4.85, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-N-[[3-[1-ethyl-4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 157047964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).