9-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[(E)-3-phenylprop-2-enyl]-2,9-diazaspiro[5.5]undecan-4-ol

C23H31N3OS — CID 176506461

IUPAC9-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[(E)-3-phenylprop-2-enyl]-2,9-diazaspiro[5.5]undecan-4-ol
SMILESCc1nc(CN2CCC3(CC2)CC(O)CN(C/C=C/c2ccccc2)C3)cs1
InChIInChI=1S/C23H31N3OS/c1-19-24-21(17-28-19)15-25-12-9-23(10-13-25)14-22(27)16-26(18-23)11-5-8-20-6-3-2-4-7-20/h2-8,17,22,27H,9-16,18H2,1H3/b8-5+
InChIKeyNUWGFKDOIZRPER-VMPITWQZSA-N
MW397.59 g/mol
LogP3.81
Rot. Bonds5

About 9-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[(E)-3-phenylprop-2-enyl]-2,9-diazaspiro[5.5]undecan-4-ol

9-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[(E)-3-phenylprop-2-enyl]-2,9-diazaspiro[5.5]undecan-4-ol (PubChem CID 176506461) has the molecular formula C23H31N3OS and a molecular weight of 397.59 g/mol. Its IUPAC name is 9-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[(E)-3-phenylprop-2-enyl]-2,9-diazaspiro[5.5]undecan-4-ol.

Molecular Properties

Compound Name9-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[(E)-3-phenylprop-2-enyl]-2,9-diazaspiro[5.5]undecan-4-ol
PubChem CID176506461
Molecular FormulaC23H31N3OS
Molecular Weight397.59 g/mol
Exact Mass397.22
IUPAC Name9-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[(E)-3-phenylprop-2-enyl]-2,9-diazaspiro[5.5]undecan-4-ol
SMILESCc1nc(CN2CCC3(CC2)CC(O)CN(C/C=C/c2ccccc2)C3)cs1
InChIInChI=1S/C23H31N3OS/c1-19-24-21(17-28-19)15-25-12-9-23(10-13-25)14-22(27)16-26(18-23)11-5-8-20-6-3-2-4-7-20/h2-8,17,22,27H,9-16,18H2,1H3/b8-5+
InChIKeyNUWGFKDOIZRPER-VMPITWQZSA-N
XLogP3.81
TPSA39.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.59
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[(E)-3-phenylprop-2-enyl]-2,9-diazaspiro[5.5]undecan-4-ol?
The IUPAC name of 9-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[(E)-3-phenylprop-2-enyl]-2,9-diazaspiro[5.5]undecan-4-ol (CID 176506461) is 9-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[(E)-3-phenylprop-2-enyl]-2,9-diazaspiro[5.5]undecan-4-ol.
What is the SMILES notation for 9-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[(E)-3-phenylprop-2-enyl]-2,9-diazaspiro[5.5]undecan-4-ol?
The canonical SMILES for 9-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[(E)-3-phenylprop-2-enyl]-2,9-diazaspiro[5.5]undecan-4-ol is Cc1nc(CN2CCC3(CC2)CC(O)CN(C/C=C/c2ccccc2)C3)cs1.
What is the InChIKey of 9-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[(E)-3-phenylprop-2-enyl]-2,9-diazaspiro[5.5]undecan-4-ol?
The InChIKey is NUWGFKDOIZRPER-VMPITWQZSA-N. The full InChI is InChI=1S/C23H31N3OS/c1-19-24-21(17-28-19)15-25-12-9-23(10-13-25)14-22(27)16-26(18-23)11-5-8-20-6-3-2-4-7-20/h2-8,17,22,27H,9-16,18H2,1H3/b8-5+.
What are the key properties of 9-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[(E)-3-phenylprop-2-enyl]-2,9-diazaspiro[5.5]undecan-4-ol?
9-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[(E)-3-phenylprop-2-enyl]-2,9-diazaspiro[5.5]undecan-4-ol has a molecular weight of 397.59 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[(E)-3-phenylprop-2-enyl]-2,9-diazaspiro[5.5]undecan-4-ol is sourced from PubChem (CID 176506461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).