2,4-dimethyl-N-[(1S,6S,7S,8R)-8-phenyl-7-bicyclo[4.2.0]octanyl]-1,3-thiazole-5-carboxamide

C20H24N2OS — CID 92597793

IUPAC2,4-dimethyl-N-[(1S,6S,7S,8R)-8-phenyl-7-bicyclo[4.2.0]octanyl]-1,3-thiazole-5-carboxamide
SMILESCc1nc(C)c(C(=O)N[C@H]2[C@H]3CCCC[C@@H]3[C@@H]2c2ccccc2)s1
InChIInChI=1S/C20H24N2OS/c1-12-19(24-13(2)21-12)20(23)22-18-16-11-7-6-10-15(16)17(18)14-8-4-3-5-9-14/h3-5,8-9,15-18H,6-7,10-11H2,1-2H3,(H,22,23)/t15-,16-,17-,18-/m0/s1
InChIKeyVLLZCVFWLVLISA-XSLAGTTESA-N
MW340.49 g/mol
LogP4.46
Rot. Bonds3

About 2,4-dimethyl-N-[(1S,6S,7S,8R)-8-phenyl-7-bicyclo[4.2.0]octanyl]-1,3-thiazole-5-carboxamide

2,4-dimethyl-N-[(1S,6S,7S,8R)-8-phenyl-7-bicyclo[4.2.0]octanyl]-1,3-thiazole-5-carboxamide (PubChem CID 92597793) has the molecular formula C20H24N2OS and a molecular weight of 340.49 g/mol. Its IUPAC name is 2,4-dimethyl-N-[(1S,6S,7S,8R)-8-phenyl-7-bicyclo[4.2.0]octanyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2,4-dimethyl-N-[(1S,6S,7S,8R)-8-phenyl-7-bicyclo[4.2.0]octanyl]-1,3-thiazole-5-carboxamide
PubChem CID92597793
Molecular FormulaC20H24N2OS
Molecular Weight340.49 g/mol
Exact Mass340.16
IUPAC Name2,4-dimethyl-N-[(1S,6S,7S,8R)-8-phenyl-7-bicyclo[4.2.0]octanyl]-1,3-thiazole-5-carboxamide
SMILESCc1nc(C)c(C(=O)N[C@H]2[C@H]3CCCC[C@@H]3[C@@H]2c2ccccc2)s1
InChIInChI=1S/C20H24N2OS/c1-12-19(24-13(2)21-12)20(23)22-18-16-11-7-6-10-15(16)17(18)14-8-4-3-5-9-14/h3-5,8-9,15-18H,6-7,10-11H2,1-2H3,(H,22,23)/t15-,16-,17-,18-/m0/s1
InChIKeyVLLZCVFWLVLISA-XSLAGTTESA-N
XLogP4.46
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.49
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-N-[(1S,6S,7S,8R)-8-phenyl-7-bicyclo[4.2.0]octanyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of 2,4-dimethyl-N-[(1S,6S,7S,8R)-8-phenyl-7-bicyclo[4.2.0]octanyl]-1,3-thiazole-5-carboxamide (CID 92597793) is 2,4-dimethyl-N-[(1S,6S,7S,8R)-8-phenyl-7-bicyclo[4.2.0]octanyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2,4-dimethyl-N-[(1S,6S,7S,8R)-8-phenyl-7-bicyclo[4.2.0]octanyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2,4-dimethyl-N-[(1S,6S,7S,8R)-8-phenyl-7-bicyclo[4.2.0]octanyl]-1,3-thiazole-5-carboxamide is Cc1nc(C)c(C(=O)N[C@H]2[C@H]3CCCC[C@@H]3[C@@H]2c2ccccc2)s1.
What is the InChIKey of 2,4-dimethyl-N-[(1S,6S,7S,8R)-8-phenyl-7-bicyclo[4.2.0]octanyl]-1,3-thiazole-5-carboxamide?
The InChIKey is VLLZCVFWLVLISA-XSLAGTTESA-N. The full InChI is InChI=1S/C20H24N2OS/c1-12-19(24-13(2)21-12)20(23)22-18-16-11-7-6-10-15(16)17(18)14-8-4-3-5-9-14/h3-5,8-9,15-18H,6-7,10-11H2,1-2H3,(H,22,23)/t15-,16-,17-,18-/m0/s1.
What are the key properties of 2,4-dimethyl-N-[(1S,6S,7S,8R)-8-phenyl-7-bicyclo[4.2.0]octanyl]-1,3-thiazole-5-carboxamide?
2,4-dimethyl-N-[(1S,6S,7S,8R)-8-phenyl-7-bicyclo[4.2.0]octanyl]-1,3-thiazole-5-carboxamide has a molecular weight of 340.49 g/mol, XLogP of 4.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-N-[(1S,6S,7S,8R)-8-phenyl-7-bicyclo[4.2.0]octanyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 92597793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).