2-methyl-N-[[(2S)-8-[(E)-2-methyl-3-phenylprop-2-enyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-1,3-thiazole-4-carboxamide

C24H31N3O2S — CID 42247929

IUPAC2-methyl-N-[[(2S)-8-[(E)-2-methyl-3-phenylprop-2-enyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-1,3-thiazole-4-carboxamide
SMILESC/C(=C\c1ccccc1)CN1CCC2(CC[C@@H](CNC(=O)c3csc(C)n3)O2)CC1
InChIInChI=1S/C24H31N3O2S/c1-18(14-20-6-4-3-5-7-20)16-27-12-10-24(11-13-27)9-8-21(29-24)15-25-23(28)22-17-30-19(2)26-22/h3-7,14,17,21H,8-13,15-16H2,1-2H3,(H,25,28)/b18-14+/t21-/m0/s1
InChIKeyQJXCRRGZDGFSDG-TVADFSRQSA-N
MW425.60 g/mol
LogP4.30
Rot. Bonds6

About 2-methyl-N-[[(2S)-8-[(E)-2-methyl-3-phenylprop-2-enyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-1,3-thiazole-4-carboxamide

2-methyl-N-[[(2S)-8-[(E)-2-methyl-3-phenylprop-2-enyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-1,3-thiazole-4-carboxamide (PubChem CID 42247929) has the molecular formula C24H31N3O2S and a molecular weight of 425.60 g/mol. Its IUPAC name is 2-methyl-N-[[(2S)-8-[(E)-2-methyl-3-phenylprop-2-enyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-methyl-N-[[(2S)-8-[(E)-2-methyl-3-phenylprop-2-enyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-1,3-thiazole-4-carboxamide
PubChem CID42247929
Molecular FormulaC24H31N3O2S
Molecular Weight425.60 g/mol
Exact Mass425.21
IUPAC Name2-methyl-N-[[(2S)-8-[(E)-2-methyl-3-phenylprop-2-enyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-1,3-thiazole-4-carboxamide
SMILESC/C(=C\c1ccccc1)CN1CCC2(CC[C@@H](CNC(=O)c3csc(C)n3)O2)CC1
InChIInChI=1S/C24H31N3O2S/c1-18(14-20-6-4-3-5-7-20)16-27-12-10-24(11-13-27)9-8-21(29-24)15-25-23(28)22-17-30-19(2)26-22/h3-7,14,17,21H,8-13,15-16H2,1-2H3,(H,25,28)/b18-14+/t21-/m0/s1
InChIKeyQJXCRRGZDGFSDG-TVADFSRQSA-N
XLogP4.30
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.60
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-methyl-N-[[(2S)-8-[(E)-2-methyl-3-phenylprop-2-enyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-1,3-thiazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[[(2S)-8-[(E)-2-methyl-3-phenylprop-2-enyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-methyl-N-[[(2S)-8-[(E)-2-methyl-3-phenylprop-2-enyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-1,3-thiazole-4-carboxamide (CID 42247929) is 2-methyl-N-[[(2S)-8-[(E)-2-methyl-3-phenylprop-2-enyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-methyl-N-[[(2S)-8-[(E)-2-methyl-3-phenylprop-2-enyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-methyl-N-[[(2S)-8-[(E)-2-methyl-3-phenylprop-2-enyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-1,3-thiazole-4-carboxamide is C/C(=C\c1ccccc1)CN1CCC2(CC[C@@H](CNC(=O)c3csc(C)n3)O2)CC1.
What is the InChIKey of 2-methyl-N-[[(2S)-8-[(E)-2-methyl-3-phenylprop-2-enyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-1,3-thiazole-4-carboxamide?
The InChIKey is QJXCRRGZDGFSDG-TVADFSRQSA-N. The full InChI is InChI=1S/C24H31N3O2S/c1-18(14-20-6-4-3-5-7-20)16-27-12-10-24(11-13-27)9-8-21(29-24)15-25-23(28)22-17-30-19(2)26-22/h3-7,14,17,21H,8-13,15-16H2,1-2H3,(H,25,28)/b18-14+/t21-/m0/s1.
What are the key properties of 2-methyl-N-[[(2S)-8-[(E)-2-methyl-3-phenylprop-2-enyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-1,3-thiazole-4-carboxamide?
2-methyl-N-[[(2S)-8-[(E)-2-methyl-3-phenylprop-2-enyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-1,3-thiazole-4-carboxamide has a molecular weight of 425.60 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[[(2S)-8-[(E)-2-methyl-3-phenylprop-2-enyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 42247929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).