methyl 2-[[2-[(1S)-1-(cyclohexanecarbonylamino)-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazole-4-carbonyl]amino]benzoate

C34H35N3O5S — CID 73346398

IUPACmethyl 2-[[2-[(1S)-1-(cyclohexanecarbonylamino)-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazole-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)c1csc([C@H](Cc2ccc(OCc3ccccc3)cc2)NC(=O)C2CCCCC2)n1
InChIInChI=1S/C34H35N3O5S/c1-41-34(40)27-14-8-9-15-28(27)35-32(39)30-22-43-33(37-30)29(36-31(38)25-12-6-3-7-13-25)20-23-16-18-26(19-17-23)42-21-24-10-4-2-5-11-24/h2,4-5,8-11,14-19,22,25,29H,3,6-7,12-13,20-21H2,1H3,(H,35,39)(H,36,38)/t29-/m0/s1
InChIKeyZXPJAWXURZAEDH-LJAQVGFWSA-N
MW597.74 g/mol
LogP6.74
Rot. Bonds11

About methyl 2-[[2-[(1S)-1-(cyclohexanecarbonylamino)-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazole-4-carbonyl]amino]benzoate

methyl 2-[[2-[(1S)-1-(cyclohexanecarbonylamino)-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazole-4-carbonyl]amino]benzoate (PubChem CID 73346398) has the molecular formula C34H35N3O5S and a molecular weight of 597.74 g/mol. Its IUPAC name is methyl 2-[[2-[(1S)-1-(cyclohexanecarbonylamino)-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazole-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-[(1S)-1-(cyclohexanecarbonylamino)-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazole-4-carbonyl]amino]benzoate
PubChem CID73346398
Molecular FormulaC34H35N3O5S
Molecular Weight597.74 g/mol
Exact Mass597.23
IUPAC Namemethyl 2-[[2-[(1S)-1-(cyclohexanecarbonylamino)-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazole-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)c1csc([C@H](Cc2ccc(OCc3ccccc3)cc2)NC(=O)C2CCCCC2)n1
InChIInChI=1S/C34H35N3O5S/c1-41-34(40)27-14-8-9-15-28(27)35-32(39)30-22-43-33(37-30)29(36-31(38)25-12-6-3-7-13-25)20-23-16-18-26(19-17-23)42-21-24-10-4-2-5-11-24/h2,4-5,8-11,14-19,22,25,29H,3,6-7,12-13,20-21H2,1H3,(H,35,39)(H,36,38)/t29-/m0/s1
InChIKeyZXPJAWXURZAEDH-LJAQVGFWSA-N
XLogP6.74
TPSA106.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.74
LogP ≤ 56.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl (2E,4E)-5-[2-[1-(cyclohexanecarbonylamino)-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate
CID 145468922
2-[(1S)-1-(cyclopropanecarbonylamino)-2-phenylethyl]-N-pyridin-2-yl-1,3-thiazole-4-carboxamide
CID 171915344
ethyl 5-[2-[(1S)-1-(cyclohexanecarbonylamino)-2-[4-(naphthalen-2-ylmethoxy)phenyl]ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate
CID 90710585
ethyl (2Z,4E)-5-[2-[(1S)-1-(cyclohexanecarbonylamino)-2-[4-[(4-fluorophenyl)methoxy]phenyl]ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate
CID 25014386
ethyl 5-[2-[(1S)-1-(cyclohexanecarbonylamino)-2-(4-phenylmethoxyphenyl)ethyl]-5-methyl-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate
CID 90717488
methyl 2-[[2-[(2-phenylacetyl)amino]-1,3-thiazole-4-carbonyl]amino]benzoate
CID 84550709
ethyl (2Z,4E)-5-[2-[(1S)-1-(cyclohexanecarbonylamino)-2-[4-(2-phenylethoxy)phenyl]ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate
CID 25013342
ethyl (2Z,4E)-5-[2-[(1S)-1-[(2-cyclohexylacetyl)amino]-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate
CID 25013667
ethyl (2Z,4E)-5-[2-[(1S)-1-(cyclohexanecarbonylamino)-2-(4-prop-2-enoxyphenyl)ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate
CID 25014385
2-[(1R)-1-(cyclopentanecarbonylamino)-3-methylbutyl]-N-pyridin-3-yl-1,3-thiazole-4-carboxamide
CID 171386735
ethyl (2Z,4E)-5-[2-[(1S)-1-[[(1S)-1-[4-[(1E,3Z)-5-ethoxy-2,4-dimethyl-5-oxopenta-1,3-dienyl]-1,3-thiazol-2-yl]-2-(4-phenylmethoxyphenyl)ethyl]carbamoylamino]-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate
CID 59439487
methyl 2-hydroxy-3-[(4-phenylmethoxybenzoyl)amino]benzoate
CID 56576232

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[(1S)-1-(cyclohexanecarbonylamino)-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazole-4-carbonyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-[(1S)-1-(cyclohexanecarbonylamino)-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazole-4-carbonyl]amino]benzoate (CID 73346398) is methyl 2-[[2-[(1S)-1-(cyclohexanecarbonylamino)-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazole-4-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-[(1S)-1-(cyclohexanecarbonylamino)-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazole-4-carbonyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-[(1S)-1-(cyclohexanecarbonylamino)-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazole-4-carbonyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)c1csc([C@H](Cc2ccc(OCc3ccccc3)cc2)NC(=O)C2CCCCC2)n1.
What is the InChIKey of methyl 2-[[2-[(1S)-1-(cyclohexanecarbonylamino)-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazole-4-carbonyl]amino]benzoate?
The InChIKey is ZXPJAWXURZAEDH-LJAQVGFWSA-N. The full InChI is InChI=1S/C34H35N3O5S/c1-41-34(40)27-14-8-9-15-28(27)35-32(39)30-22-43-33(37-30)29(36-31(38)25-12-6-3-7-13-25)20-23-16-18-26(19-17-23)42-21-24-10-4-2-5-11-24/h2,4-5,8-11,14-19,22,25,29H,3,6-7,12-13,20-21H2,1H3,(H,35,39)(H,36,38)/t29-/m0/s1.
What are the key properties of methyl 2-[[2-[(1S)-1-(cyclohexanecarbonylamino)-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazole-4-carbonyl]amino]benzoate?
methyl 2-[[2-[(1S)-1-(cyclohexanecarbonylamino)-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazole-4-carbonyl]amino]benzoate has a molecular weight of 597.74 g/mol, XLogP of 6.74, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[(1S)-1-(cyclohexanecarbonylamino)-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazole-4-carbonyl]amino]benzoate is sourced from PubChem (CID 73346398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).