ethyl 2-[2-[3-[(2-methylpropan-2-yl)oxycarbonyl-[2-[[4-nitro-1-(oxan-4-yl)pyrazole-3-carbonyl]amino]ethyl]amino]prop-1-ynyl]-4-pyridinyl]-1,3-thiazole-4-carboxylate

C30H35N7O8S — CID 90431144

IUPACethyl 2-[2-[3-[(2-methylpropan-2-yl)oxycarbonyl-[2-[[4-nitro-1-(oxan-4-yl)pyrazole-3-carbonyl]amino]ethyl]amino]prop-1-ynyl]-4-pyridinyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(-c2ccnc(C#CCN(CCNC(=O)c3nn(C4CCOCC4)cc3[N+](=O)[O-])C(=O)OC(C)(C)C)c2)n1
InChIInChI=1S/C30H35N7O8S/c1-5-44-28(39)23-19-46-27(33-23)20-8-11-31-21(17-20)7-6-13-35(29(40)45-30(2,3)4)14-12-32-26(38)25-24(37(41)42)18-36(34-25)22-9-15-43-16-10-22/h8,11,17-19,22H,5,9-10,12-16H2,1-4H3,(H,32,38)
InChIKeyVSMSBCCYNNVYMD-UHFFFAOYSA-N
MW653.72 g/mol
LogP3.86
Rot. Bonds10

About ethyl 2-[2-[3-[(2-methylpropan-2-yl)oxycarbonyl-[2-[[4-nitro-1-(oxan-4-yl)pyrazole-3-carbonyl]amino]ethyl]amino]prop-1-ynyl]-4-pyridinyl]-1,3-thiazole-4-carboxylate

ethyl 2-[2-[3-[(2-methylpropan-2-yl)oxycarbonyl-[2-[[4-nitro-1-(oxan-4-yl)pyrazole-3-carbonyl]amino]ethyl]amino]prop-1-ynyl]-4-pyridinyl]-1,3-thiazole-4-carboxylate (PubChem CID 90431144) has the molecular formula C30H35N7O8S and a molecular weight of 653.72 g/mol. Its IUPAC name is ethyl 2-[2-[3-[(2-methylpropan-2-yl)oxycarbonyl-[2-[[4-nitro-1-(oxan-4-yl)pyrazole-3-carbonyl]amino]ethyl]amino]prop-1-ynyl]-4-pyridinyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-[3-[(2-methylpropan-2-yl)oxycarbonyl-[2-[[4-nitro-1-(oxan-4-yl)pyrazole-3-carbonyl]amino]ethyl]amino]prop-1-ynyl]-4-pyridinyl]-1,3-thiazole-4-carboxylate
PubChem CID90431144
Molecular FormulaC30H35N7O8S
Molecular Weight653.72 g/mol
Exact Mass653.23
IUPAC Nameethyl 2-[2-[3-[(2-methylpropan-2-yl)oxycarbonyl-[2-[[4-nitro-1-(oxan-4-yl)pyrazole-3-carbonyl]amino]ethyl]amino]prop-1-ynyl]-4-pyridinyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(-c2ccnc(C#CCN(CCNC(=O)c3nn(C4CCOCC4)cc3[N+](=O)[O-])C(=O)OC(C)(C)C)c2)n1
InChIInChI=1S/C30H35N7O8S/c1-5-44-28(39)23-19-46-27(33-23)20-8-11-31-21(17-20)7-6-13-35(29(40)45-30(2,3)4)14-12-32-26(38)25-24(37(41)42)18-36(34-25)22-9-15-43-16-10-22/h8,11,17-19,22H,5,9-10,12-16H2,1-4H3,(H,32,38)
InChIKeyVSMSBCCYNNVYMD-UHFFFAOYSA-N
XLogP3.86
TPSA180.91 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.72
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze ethyl 2-[2-[3-[(2-methylpropan-2-yl)oxycarbonyl-[2-[[4-nitro-1-(oxan-4-yl)pyrazole-3-carbonyl]amino]ethyl]amino]prop-1-ynyl]-4-pyridinyl]-1,3-thiazole-4-carboxylate 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 2-[2-[3-[(2-methylpropan-2-yl)oxycarbonyl-[2-[[4-nitro-1-(oxan-4-yl)pyrazole-3-carbonyl]amino]ethyl]amino]prop-1-ynyl]-4-pyridinyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[2-[3-[(2-methylpropan-2-yl)oxycarbonyl-[2-[[4-nitro-1-(oxan-4-yl)pyrazole-3-carbonyl]amino]ethyl]amino]prop-1-ynyl]-4-pyridinyl]-1,3-thiazole-4-carboxylate (CID 90431144) is ethyl 2-[2-[3-[(2-methylpropan-2-yl)oxycarbonyl-[2-[[4-nitro-1-(oxan-4-yl)pyrazole-3-carbonyl]amino]ethyl]amino]prop-1-ynyl]-4-pyridinyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[2-[3-[(2-methylpropan-2-yl)oxycarbonyl-[2-[[4-nitro-1-(oxan-4-yl)pyrazole-3-carbonyl]amino]ethyl]amino]prop-1-ynyl]-4-pyridinyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[2-[3-[(2-methylpropan-2-yl)oxycarbonyl-[2-[[4-nitro-1-(oxan-4-yl)pyrazole-3-carbonyl]amino]ethyl]amino]prop-1-ynyl]-4-pyridinyl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(-c2ccnc(C#CCN(CCNC(=O)c3nn(C4CCOCC4)cc3[N+](=O)[O-])C(=O)OC(C)(C)C)c2)n1.
What is the InChIKey of ethyl 2-[2-[3-[(2-methylpropan-2-yl)oxycarbonyl-[2-[[4-nitro-1-(oxan-4-yl)pyrazole-3-carbonyl]amino]ethyl]amino]prop-1-ynyl]-4-pyridinyl]-1,3-thiazole-4-carboxylate?
The InChIKey is VSMSBCCYNNVYMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N7O8S/c1-5-44-28(39)23-19-46-27(33-23)20-8-11-31-21(17-20)7-6-13-35(29(40)45-30(2,3)4)14-12-32-26(38)25-24(37(41)42)18-36(34-25)22-9-15-43-16-10-22/h8,11,17-19,22H,5,9-10,12-16H2,1-4H3,(H,32,38).
What are the key properties of ethyl 2-[2-[3-[(2-methylpropan-2-yl)oxycarbonyl-[2-[[4-nitro-1-(oxan-4-yl)pyrazole-3-carbonyl]amino]ethyl]amino]prop-1-ynyl]-4-pyridinyl]-1,3-thiazole-4-carboxylate?
ethyl 2-[2-[3-[(2-methylpropan-2-yl)oxycarbonyl-[2-[[4-nitro-1-(oxan-4-yl)pyrazole-3-carbonyl]amino]ethyl]amino]prop-1-ynyl]-4-pyridinyl]-1,3-thiazole-4-carboxylate has a molecular weight of 653.72 g/mol, XLogP of 3.86, 10 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[3-[(2-methylpropan-2-yl)oxycarbonyl-[2-[[4-nitro-1-(oxan-4-yl)pyrazole-3-carbonyl]amino]ethyl]amino]prop-1-ynyl]-4-pyridinyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 90431144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).