ethyl 5-[2-[(1S)-1-(cyclohexanecarbonylamino)-2-[4-(naphthalen-2-ylmethoxy)phenyl]ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate

C38H42N2O4S — CID 90710585

IUPACethyl 5-[2-[(1S)-1-(cyclohexanecarbonylamino)-2-[4-(naphthalen-2-ylmethoxy)phenyl]ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate
SMILESCCOC(=O)C(C)=CC(C)=Cc1csc([C@H](Cc2ccc(OCc3ccc4ccccc4c3)cc2)NC(=O)C2CCCCC2)n1
InChIInChI=1S/C38H42N2O4S/c1-4-43-38(42)27(3)20-26(2)21-33-25-45-37(39-33)35(40-36(41)31-11-6-5-7-12-31)23-28-15-18-34(19-16-28)44-24-29-14-17-30-10-8-9-13-32(30)22-29/h8-10,13-22,25,31,35H,4-7,11-12,23-24H2,1-3H3,(H,40,41)/t35-/m0/s1
InChIKeyRWLJHYBBSNKDNE-DHUJRADRSA-N
MW622.83 g/mol
LogP8.77
Rot. Bonds12

About ethyl 5-[2-[(1S)-1-(cyclohexanecarbonylamino)-2-[4-(naphthalen-2-ylmethoxy)phenyl]ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate

ethyl 5-[2-[(1S)-1-(cyclohexanecarbonylamino)-2-[4-(naphthalen-2-ylmethoxy)phenyl]ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate (PubChem CID 90710585) has the molecular formula C38H42N2O4S and a molecular weight of 622.83 g/mol. Its IUPAC name is ethyl 5-[2-[(1S)-1-(cyclohexanecarbonylamino)-2-[4-(naphthalen-2-ylmethoxy)phenyl]ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate.

Molecular Properties

Compound Nameethyl 5-[2-[(1S)-1-(cyclohexanecarbonylamino)-2-[4-(naphthalen-2-ylmethoxy)phenyl]ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate
PubChem CID90710585
Molecular FormulaC38H42N2O4S
Molecular Weight622.83 g/mol
Exact Mass622.29
IUPAC Nameethyl 5-[2-[(1S)-1-(cyclohexanecarbonylamino)-2-[4-(naphthalen-2-ylmethoxy)phenyl]ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate
SMILESCCOC(=O)C(C)=CC(C)=Cc1csc([C@H](Cc2ccc(OCc3ccc4ccccc4c3)cc2)NC(=O)C2CCCCC2)n1
InChIInChI=1S/C38H42N2O4S/c1-4-43-38(42)27(3)20-26(2)21-33-25-45-37(39-33)35(40-36(41)31-11-6-5-7-12-31)23-28-15-18-34(19-16-28)44-24-29-14-17-30-10-8-9-13-32(30)22-29/h8-10,13-22,25,31,35H,4-7,11-12,23-24H2,1-3H3,(H,40,41)/t35-/m0/s1
InChIKeyRWLJHYBBSNKDNE-DHUJRADRSA-N
XLogP8.77
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.83
LogP ≤ 58.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze ethyl 5-[2-[(1S)-1-(cyclohexanecarbonylamino)-2-[4-(naphthalen-2-ylmethoxy)phenyl]ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-[(1S)-1-(cyclohexanecarbonylamino)-2-[4-(naphthalen-2-ylmethoxy)phenyl]ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate?
The IUPAC name of 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) is ethyl 5-[2-[(1S)-1-(cyclohexanecarbonylamino)-2-[4-(naphthalen-2-ylmethoxy)phenyl]ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate.
What is the SMILES notation for ethyl 5-[2-[(1S)-1-(cyclohexanecarbonylamino)-2-[4-(naphthalen-2-ylmethoxy)phenyl]ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate?
The canonical SMILES for ethyl 5-[2-[(1S)-1-(cyclohexanecarbonylamino)-2-[4-(naphthalen-2-ylmethoxy)phenyl]ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate is CCOC(=O)C(C)=CC(C)=Cc1csc([C@H](Cc2ccc(OCc3ccc4ccccc4c3)cc2)NC(=O)C2CCCCC2)n1.
What is the InChIKey of ethyl 5-[2-[(1S)-1-(cyclohexanecarbonylamino)-2-[4-(naphthalen-2-ylmethoxy)phenyl]ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate?
The InChIKey is RWLJHYBBSNKDNE-DHUJRADRSA-N. The full InChI is InChI=1S/C38H42N2O4S/c1-4-43-38(42)27(3)20-26(2)21-33-25-45-37(39-33)35(40-36(41)31-11-6-5-7-12-31)23-28-15-18-34(19-16-28)44-24-29-14-17-30-10-8-9-13-32(30)22-29/h8-10,13-22,25,31,35H,4-7,11-12,23-24H2,1-3H3,(H,40,41)/t35-/m0/s1.
What are the key properties of ethyl 5-[2-[(1S)-1-(cyclohexanecarbonylamino)-2-[4-(naphthalen-2-ylmethoxy)phenyl]ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate?
ethyl 5-[2-[(1S)-1-(cyclohexanecarbonylamino)-2-[4-(naphthalen-2-ylmethoxy)phenyl]ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate has a molecular weight of 622.83 g/mol, XLogP of 8.77, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-[(1S)-1-(cyclohexanecarbonylamino)-2-[4-(naphthalen-2-ylmethoxy)phenyl]ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate is sourced from PubChem (CID 90710585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).