6-[(4-methoxyphenyl)methyl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide

C21H27N3O2S — CID 126462930

IUPAC6-[(4-methoxyphenyl)methyl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide
SMILESCOc1ccc(CN2CCC3(CC2)CC3C(=O)N(C)Cc2cscn2)cc1
InChIInChI=1S/C21H27N3O2S/c1-23(13-17-14-27-15-22-17)20(25)19-11-21(19)7-9-24(10-8-21)12-16-3-5-18(26-2)6-4-16/h3-6,14-15,19H,7-13H2,1-2H3
InChIKeyVPIYHWLBHRMGFY-UHFFFAOYSA-N
MW385.53 g/mol
LogP3.41
Rot. Bonds6

About 6-[(4-methoxyphenyl)methyl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide

6-[(4-methoxyphenyl)methyl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide (PubChem CID 126462930) has the molecular formula C21H27N3O2S and a molecular weight of 385.53 g/mol. Its IUPAC name is 6-[(4-methoxyphenyl)methyl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide.

Molecular Properties

Compound Name6-[(4-methoxyphenyl)methyl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide
PubChem CID126462930
Molecular FormulaC21H27N3O2S
Molecular Weight385.53 g/mol
Exact Mass385.18
IUPAC Name6-[(4-methoxyphenyl)methyl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide
SMILESCOc1ccc(CN2CCC3(CC2)CC3C(=O)N(C)Cc2cscn2)cc1
InChIInChI=1S/C21H27N3O2S/c1-23(13-17-14-27-15-22-17)20(25)19-11-21(19)7-9-24(10-8-21)12-16-3-5-18(26-2)6-4-16/h3-6,14-15,19H,7-13H2,1-2H3
InChIKeyVPIYHWLBHRMGFY-UHFFFAOYSA-N
XLogP3.41
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.53
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-methoxyphenyl)methyl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide?
The IUPAC name of 6-[(4-methoxyphenyl)methyl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide (CID 126462930) is 6-[(4-methoxyphenyl)methyl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide.
What is the SMILES notation for 6-[(4-methoxyphenyl)methyl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide?
The canonical SMILES for 6-[(4-methoxyphenyl)methyl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide is COc1ccc(CN2CCC3(CC2)CC3C(=O)N(C)Cc2cscn2)cc1.
What is the InChIKey of 6-[(4-methoxyphenyl)methyl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide?
The InChIKey is VPIYHWLBHRMGFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2S/c1-23(13-17-14-27-15-22-17)20(25)19-11-21(19)7-9-24(10-8-21)12-16-3-5-18(26-2)6-4-16/h3-6,14-15,19H,7-13H2,1-2H3.
What are the key properties of 6-[(4-methoxyphenyl)methyl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide?
6-[(4-methoxyphenyl)methyl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide has a molecular weight of 385.53 g/mol, XLogP of 3.41, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-methoxyphenyl)methyl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide is sourced from PubChem (CID 126462930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).