methyl 2-[2-[[2-(azocan-4-ylmethyl)-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoate

C19H26N4O4S — CID 174195377

IUPACmethyl 2-[2-[[2-(azocan-4-ylmethyl)-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoate
SMILESC=C(NC(=O)c1csc(CC2CCCCNCC2)n1)C(=O)NC(=C)C(=O)OC
InChIInChI=1S/C19H26N4O4S/c1-12(17(24)22-13(2)19(26)27-3)21-18(25)15-11-28-16(23-15)10-14-6-4-5-8-20-9-7-14/h11,14,20H,1-2,4-10H2,3H3,(H,21,25)(H,22,24)
InChIKeyQTBLUEDRFBLMAG-UHFFFAOYSA-N
MW406.51 g/mol
LogP1.51
Rot. Bonds7

About methyl 2-[2-[[2-(azocan-4-ylmethyl)-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoate

methyl 2-[2-[[2-(azocan-4-ylmethyl)-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoate (PubChem CID 174195377) has the molecular formula C19H26N4O4S and a molecular weight of 406.51 g/mol. Its IUPAC name is methyl 2-[2-[[2-(azocan-4-ylmethyl)-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[2-[[2-(azocan-4-ylmethyl)-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoate
PubChem CID174195377
Molecular FormulaC19H26N4O4S
Molecular Weight406.51 g/mol
Exact Mass406.17
IUPAC Namemethyl 2-[2-[[2-(azocan-4-ylmethyl)-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoate
SMILESC=C(NC(=O)c1csc(CC2CCCCNCC2)n1)C(=O)NC(=C)C(=O)OC
InChIInChI=1S/C19H26N4O4S/c1-12(17(24)22-13(2)19(26)27-3)21-18(25)15-11-28-16(23-15)10-14-6-4-5-8-20-9-7-14/h11,14,20H,1-2,4-10H2,3H3,(H,21,25)(H,22,24)
InChIKeyQTBLUEDRFBLMAG-UHFFFAOYSA-N
XLogP1.51
TPSA109.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 2-[2-[[2-(azocan-4-ylmethyl)-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-(azocan-4-ylmethyl)-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoate?
The IUPAC name of methyl 2-[2-[[2-(azocan-4-ylmethyl)-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoate (CID 174195377) is methyl 2-[2-[[2-(azocan-4-ylmethyl)-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoate.
What is the SMILES notation for methyl 2-[2-[[2-(azocan-4-ylmethyl)-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoate?
The canonical SMILES for methyl 2-[2-[[2-(azocan-4-ylmethyl)-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoate is C=C(NC(=O)c1csc(CC2CCCCNCC2)n1)C(=O)NC(=C)C(=O)OC.
What is the InChIKey of methyl 2-[2-[[2-(azocan-4-ylmethyl)-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoate?
The InChIKey is QTBLUEDRFBLMAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O4S/c1-12(17(24)22-13(2)19(26)27-3)21-18(25)15-11-28-16(23-15)10-14-6-4-5-8-20-9-7-14/h11,14,20H,1-2,4-10H2,3H3,(H,21,25)(H,22,24).
What are the key properties of methyl 2-[2-[[2-(azocan-4-ylmethyl)-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoate?
methyl 2-[2-[[2-(azocan-4-ylmethyl)-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoate has a molecular weight of 406.51 g/mol, XLogP of 1.51, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[[2-(azocan-4-ylmethyl)-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoate is sourced from PubChem (CID 174195377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).