(E)-2-methyl-N-[2-(4-thia-6,9,19-triazapentacyclo[10.7.1.03,7.08,20.013,18]icosa-1,3(7),5,8,10,12(20),13,15,17-nonaen-2-yl)ethyl]but-2-enamide

C23H20N4OS — CID 73355237

IUPAC(E)-2-methyl-N-[2-(4-thia-6,9,19-triazapentacyclo[10.7.1.03,7.08,20.013,18]icosa-1,3(7),5,8,10,12(20),13,15,17-nonaen-2-yl)ethyl]but-2-enamide
SMILESC/C=C(\C)C(=O)NCCc1c2c3c(ccnc3c3ncsc13)-c1ccccc1N2
InChIInChI=1S/C23H20N4OS/c1-3-13(2)23(28)25-11-9-16-19-18-15(14-6-4-5-7-17(14)27-19)8-10-24-20(18)21-22(16)29-12-26-21/h3-8,10,12,27H,9,11H2,1-2H3,(H,25,28)/b13-3+
InChIKeyXXJNWQJWTGMXFZ-QLKAYGNNSA-N
MW400.51 g/mol
LogP5.19
Rot. Bonds4

About (E)-2-methyl-N-[2-(4-thia-6,9,19-triazapentacyclo[10.7.1.03,7.08,20.013,18]icosa-1,3(7),5,8,10,12(20),13,15,17-nonaen-2-yl)ethyl]but-2-enamide

(E)-2-methyl-N-[2-(4-thia-6,9,19-triazapentacyclo[10.7.1.03,7.08,20.013,18]icosa-1,3(7),5,8,10,12(20),13,15,17-nonaen-2-yl)ethyl]but-2-enamide (PubChem CID 73355237) has the molecular formula C23H20N4OS and a molecular weight of 400.51 g/mol. Its IUPAC name is (E)-2-methyl-N-[2-(4-thia-6,9,19-triazapentacyclo[10.7.1.03,7.08,20.013,18]icosa-1,3(7),5,8,10,12(20),13,15,17-nonaen-2-yl)ethyl]but-2-enamide.

Molecular Properties

Compound Name(E)-2-methyl-N-[2-(4-thia-6,9,19-triazapentacyclo[10.7.1.03,7.08,20.013,18]icosa-1,3(7),5,8,10,12(20),13,15,17-nonaen-2-yl)ethyl]but-2-enamide
PubChem CID73355237
Molecular FormulaC23H20N4OS
Molecular Weight400.51 g/mol
Exact Mass400.14
IUPAC Name(E)-2-methyl-N-[2-(4-thia-6,9,19-triazapentacyclo[10.7.1.03,7.08,20.013,18]icosa-1,3(7),5,8,10,12(20),13,15,17-nonaen-2-yl)ethyl]but-2-enamide
SMILESC/C=C(\C)C(=O)NCCc1c2c3c(ccnc3c3ncsc13)-c1ccccc1N2
InChIInChI=1S/C23H20N4OS/c1-3-13(2)23(28)25-11-9-16-19-18-15(14-6-4-5-7-17(14)27-19)8-10-24-20(18)21-22(16)29-12-26-21/h3-8,10,12,27H,9,11H2,1-2H3,(H,25,28)/b13-3+
InChIKeyXXJNWQJWTGMXFZ-QLKAYGNNSA-N
XLogP5.19
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.51
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-2-methyl-N-[2-(4-thia-6,9,19-triazapentacyclo[10.7.1.03,7.08,20.013,18]icosa-1,3(7),5,8,10,12(20),13,15,17-nonaen-2-yl)ethyl]but-2-enamide 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 (E)-2-methyl-N-[2-(4-thia-6,9,19-triazapentacyclo[10.7.1.03,7.08,20.013,18]icosa-1,3(7),5,8,10,12(20),13,15,17-nonaen-2-yl)ethyl]but-2-enamide?
The IUPAC name of (E)-2-methyl-N-[2-(4-thia-6,9,19-triazapentacyclo[10.7.1.03,7.08,20.013,18]icosa-1,3(7),5,8,10,12(20),13,15,17-nonaen-2-yl)ethyl]but-2-enamide (CID 73355237) is (E)-2-methyl-N-[2-(4-thia-6,9,19-triazapentacyclo[10.7.1.03,7.08,20.013,18]icosa-1,3(7),5,8,10,12(20),13,15,17-nonaen-2-yl)ethyl]but-2-enamide.
What is the SMILES notation for (E)-2-methyl-N-[2-(4-thia-6,9,19-triazapentacyclo[10.7.1.03,7.08,20.013,18]icosa-1,3(7),5,8,10,12(20),13,15,17-nonaen-2-yl)ethyl]but-2-enamide?
The canonical SMILES for (E)-2-methyl-N-[2-(4-thia-6,9,19-triazapentacyclo[10.7.1.03,7.08,20.013,18]icosa-1,3(7),5,8,10,12(20),13,15,17-nonaen-2-yl)ethyl]but-2-enamide is C/C=C(\C)C(=O)NCCc1c2c3c(ccnc3c3ncsc13)-c1ccccc1N2.
What is the InChIKey of (E)-2-methyl-N-[2-(4-thia-6,9,19-triazapentacyclo[10.7.1.03,7.08,20.013,18]icosa-1,3(7),5,8,10,12(20),13,15,17-nonaen-2-yl)ethyl]but-2-enamide?
The InChIKey is XXJNWQJWTGMXFZ-QLKAYGNNSA-N. The full InChI is InChI=1S/C23H20N4OS/c1-3-13(2)23(28)25-11-9-16-19-18-15(14-6-4-5-7-17(14)27-19)8-10-24-20(18)21-22(16)29-12-26-21/h3-8,10,12,27H,9,11H2,1-2H3,(H,25,28)/b13-3+.
What are the key properties of (E)-2-methyl-N-[2-(4-thia-6,9,19-triazapentacyclo[10.7.1.03,7.08,20.013,18]icosa-1,3(7),5,8,10,12(20),13,15,17-nonaen-2-yl)ethyl]but-2-enamide?
(E)-2-methyl-N-[2-(4-thia-6,9,19-triazapentacyclo[10.7.1.03,7.08,20.013,18]icosa-1,3(7),5,8,10,12(20),13,15,17-nonaen-2-yl)ethyl]but-2-enamide has a molecular weight of 400.51 g/mol, XLogP of 5.19, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methyl-N-[2-(4-thia-6,9,19-triazapentacyclo[10.7.1.03,7.08,20.013,18]icosa-1,3(7),5,8,10,12(20),13,15,17-nonaen-2-yl)ethyl]but-2-enamide is sourced from PubChem (CID 73355237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).