methyl 2-[2-[[2-[4-[(ethoxycarbonylamino)methyl]piperidin-1-yl]-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoate

C20H27N5O6S — CID 174212364

IUPACmethyl 2-[2-[[2-[4-[(ethoxycarbonylamino)methyl]piperidin-1-yl]-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoate
SMILESC=C(NC(=O)c1csc(N2CCC(CNC(=O)OCC)CC2)n1)C(=O)NC(=C)C(=O)OC
InChIInChI=1S/C20H27N5O6S/c1-5-31-20(29)21-10-14-6-8-25(9-7-14)19-24-15(11-32-19)17(27)22-12(2)16(26)23-13(3)18(28)30-4/h11,14H,2-3,5-10H2,1,4H3,(H,21,29)(H,22,27)(H,23,26)
InChIKeyKMKCXJLPHWWFEQ-UHFFFAOYSA-N
MW465.53 g/mol
LogP1.15
Rot. Bonds9

About methyl 2-[2-[[2-[4-[(ethoxycarbonylamino)methyl]piperidin-1-yl]-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoate

methyl 2-[2-[[2-[4-[(ethoxycarbonylamino)methyl]piperidin-1-yl]-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoate (PubChem CID 174212364) has the molecular formula C20H27N5O6S and a molecular weight of 465.53 g/mol. Its IUPAC name is methyl 2-[2-[[2-[4-[(ethoxycarbonylamino)methyl]piperidin-1-yl]-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[2-[[2-[4-[(ethoxycarbonylamino)methyl]piperidin-1-yl]-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoate
PubChem CID174212364
Molecular FormulaC20H27N5O6S
Molecular Weight465.53 g/mol
Exact Mass465.17
IUPAC Namemethyl 2-[2-[[2-[4-[(ethoxycarbonylamino)methyl]piperidin-1-yl]-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoate
SMILESC=C(NC(=O)c1csc(N2CCC(CNC(=O)OCC)CC2)n1)C(=O)NC(=C)C(=O)OC
InChIInChI=1S/C20H27N5O6S/c1-5-31-20(29)21-10-14-6-8-25(9-7-14)19-24-15(11-32-19)17(27)22-12(2)16(26)23-13(3)18(28)30-4/h11,14H,2-3,5-10H2,1,4H3,(H,21,29)(H,22,27)(H,23,26)
InChIKeyKMKCXJLPHWWFEQ-UHFFFAOYSA-N
XLogP1.15
TPSA138.96 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.53
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl 2-[2-[[2-[4-[(ethoxycarbonylamino)methyl]piperidin-1-yl]-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoate 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 methyl 2-[2-[[2-[4-[(ethoxycarbonylamino)methyl]piperidin-1-yl]-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoate?
The IUPAC name of methyl 2-[2-[[2-[4-[(ethoxycarbonylamino)methyl]piperidin-1-yl]-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoate (CID 174212364) is methyl 2-[2-[[2-[4-[(ethoxycarbonylamino)methyl]piperidin-1-yl]-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoate.
What is the SMILES notation for methyl 2-[2-[[2-[4-[(ethoxycarbonylamino)methyl]piperidin-1-yl]-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoate?
The canonical SMILES for methyl 2-[2-[[2-[4-[(ethoxycarbonylamino)methyl]piperidin-1-yl]-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoate is C=C(NC(=O)c1csc(N2CCC(CNC(=O)OCC)CC2)n1)C(=O)NC(=C)C(=O)OC.
What is the InChIKey of methyl 2-[2-[[2-[4-[(ethoxycarbonylamino)methyl]piperidin-1-yl]-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoate?
The InChIKey is KMKCXJLPHWWFEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O6S/c1-5-31-20(29)21-10-14-6-8-25(9-7-14)19-24-15(11-32-19)17(27)22-12(2)16(26)23-13(3)18(28)30-4/h11,14H,2-3,5-10H2,1,4H3,(H,21,29)(H,22,27)(H,23,26).
What are the key properties of methyl 2-[2-[[2-[4-[(ethoxycarbonylamino)methyl]piperidin-1-yl]-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoate?
methyl 2-[2-[[2-[4-[(ethoxycarbonylamino)methyl]piperidin-1-yl]-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoate has a molecular weight of 465.53 g/mol, XLogP of 1.15, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[[2-[4-[(ethoxycarbonylamino)methyl]piperidin-1-yl]-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoate is sourced from PubChem (CID 174212364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).