2-[(3,4-dimethoxyphenyl)methyl]-4-methyl-N-[(1S,2S)-2-phenylmethoxycyclopentyl]-1,3-thiazole-5-carboxamide

C26H30N2O4S — CID 71148030

IUPAC2-[(3,4-dimethoxyphenyl)methyl]-4-methyl-N-[(1S,2S)-2-phenylmethoxycyclopentyl]-1,3-thiazole-5-carboxamide
SMILESCOc1ccc(Cc2nc(C)c(C(=O)N[C@H]3CCC[C@@H]3OCc3ccccc3)s2)cc1OC
InChIInChI=1S/C26H30N2O4S/c1-17-25(33-24(27-17)15-19-12-13-22(30-2)23(14-19)31-3)26(29)28-20-10-7-11-21(20)32-16-18-8-5-4-6-9-18/h4-6,8-9,12-14,20-21H,7,10-11,15-16H2,1-3H3,(H,28,29)/t20-,21-/m0/s1
InChIKeyRVXJIEYSIQDUSQ-SFTDATJTSA-N
MW466.60 g/mol
LogP4.93
Rot. Bonds9

About 2-[(3,4-dimethoxyphenyl)methyl]-4-methyl-N-[(1S,2S)-2-phenylmethoxycyclopentyl]-1,3-thiazole-5-carboxamide

2-[(3,4-dimethoxyphenyl)methyl]-4-methyl-N-[(1S,2S)-2-phenylmethoxycyclopentyl]-1,3-thiazole-5-carboxamide (PubChem CID 71148030) has the molecular formula C26H30N2O4S and a molecular weight of 466.60 g/mol. Its IUPAC name is 2-[(3,4-dimethoxyphenyl)methyl]-4-methyl-N-[(1S,2S)-2-phenylmethoxycyclopentyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-[(3,4-dimethoxyphenyl)methyl]-4-methyl-N-[(1S,2S)-2-phenylmethoxycyclopentyl]-1,3-thiazole-5-carboxamide
PubChem CID71148030
Molecular FormulaC26H30N2O4S
Molecular Weight466.60 g/mol
Exact Mass466.19
IUPAC Name2-[(3,4-dimethoxyphenyl)methyl]-4-methyl-N-[(1S,2S)-2-phenylmethoxycyclopentyl]-1,3-thiazole-5-carboxamide
SMILESCOc1ccc(Cc2nc(C)c(C(=O)N[C@H]3CCC[C@@H]3OCc3ccccc3)s2)cc1OC
InChIInChI=1S/C26H30N2O4S/c1-17-25(33-24(27-17)15-19-12-13-22(30-2)23(14-19)31-3)26(29)28-20-10-7-11-21(20)32-16-18-8-5-4-6-9-18/h4-6,8-9,12-14,20-21H,7,10-11,15-16H2,1-3H3,(H,28,29)/t20-,21-/m0/s1
InChIKeyRVXJIEYSIQDUSQ-SFTDATJTSA-N
XLogP4.93
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.60
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-4-methyl-N-[(1S,2S)-2-phenylmethoxycyclopentyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-4-methyl-N-[(1S,2S)-2-phenylmethoxycyclopentyl]-1,3-thiazole-5-carboxamide (CID 71148030) is 2-[(3,4-dimethoxyphenyl)methyl]-4-methyl-N-[(1S,2S)-2-phenylmethoxycyclopentyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-[(3,4-dimethoxyphenyl)methyl]-4-methyl-N-[(1S,2S)-2-phenylmethoxycyclopentyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-[(3,4-dimethoxyphenyl)methyl]-4-methyl-N-[(1S,2S)-2-phenylmethoxycyclopentyl]-1,3-thiazole-5-carboxamide is COc1ccc(Cc2nc(C)c(C(=O)N[C@H]3CCC[C@@H]3OCc3ccccc3)s2)cc1OC.
What is the InChIKey of 2-[(3,4-dimethoxyphenyl)methyl]-4-methyl-N-[(1S,2S)-2-phenylmethoxycyclopentyl]-1,3-thiazole-5-carboxamide?
The InChIKey is RVXJIEYSIQDUSQ-SFTDATJTSA-N. The full InChI is InChI=1S/C26H30N2O4S/c1-17-25(33-24(27-17)15-19-12-13-22(30-2)23(14-19)31-3)26(29)28-20-10-7-11-21(20)32-16-18-8-5-4-6-9-18/h4-6,8-9,12-14,20-21H,7,10-11,15-16H2,1-3H3,(H,28,29)/t20-,21-/m0/s1.
What are the key properties of 2-[(3,4-dimethoxyphenyl)methyl]-4-methyl-N-[(1S,2S)-2-phenylmethoxycyclopentyl]-1,3-thiazole-5-carboxamide?
2-[(3,4-dimethoxyphenyl)methyl]-4-methyl-N-[(1S,2S)-2-phenylmethoxycyclopentyl]-1,3-thiazole-5-carboxamide has a molecular weight of 466.60 g/mol, XLogP of 4.93, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethoxyphenyl)methyl]-4-methyl-N-[(1S,2S)-2-phenylmethoxycyclopentyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 71148030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).