1-[(5S)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-[(4-hydroxyphenyl)methyl]-3,6-dioxo-1,4,7-triazonan-1-yl]-1-(cyanomethyl)-3-[(4-fluorophenyl)methyl]urea

C31H31FN8O4S — CID 118929429

About 1-[(5S)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-[(4-hydroxyphenyl)methyl]-3,6-dioxo-1,4,7-triazonan-1-yl]-1-(cyanomethyl)-3-[(4-fluorophenyl)methyl]urea

1-[(5S)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-[(4-hydroxyphenyl)methyl]-3,6-dioxo-1,4,7-triazonan-1-yl]-1-(cyanomethyl)-3-[(4-fluorophenyl)methyl]urea (PubChem CID 118929429) has the molecular formula C31H31FN8O4S and a molecular weight of 630.71 g/mol. Its IUPAC name is 1-[(5S)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-[(4-hydroxyphenyl)methyl]-3,6-dioxo-1,4,7-triazonan-1-yl]-1-(cyanomethyl)-3-[(4-fluorophenyl)methyl]urea.

Molecular Properties

• Compound Name: 1-[(5S)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-[(4-hydroxyphenyl)methyl]-3,6-dioxo-1,4,7-triazonan-1-yl]-1-(cyanomethyl)-3-[(4-fluorophenyl)methyl]urea
• PubChem CID: 118929429
• Molecular Formula: C31H31FN8O4S
• Molecular Weight: 630.71 g/mol
• Exact Mass: 630.22
• IUPAC Name: 1-[(5S)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-[(4-hydroxyphenyl)methyl]-3,6-dioxo-1,4,7-triazonan-1-yl]-1-(cyanomethyl)-3-[(4-fluorophenyl)methyl]urea
• SMILES: N#CCN(C(=O)NCc1ccc(F)cc1)N1CCN(Cc2cccc3sc(N)nc23)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)C1
• InChI: InChI=1S/C31H31FN8O4S/c32-23-8-4-21(5-9-23)17-35-31(44)40(13-12-33)39-15-14-38(18-22-2-1-3-26-28(22)37-30(34)45-26)29(43)25(36-27(42)19-39)16-20-6-10-24(41)11-7-20/h1-11,25,41H,13-19H2,(H2,34,37)(H,35,44)(H,36,42)/t25-/m0/s1
• InChIKey: PJRCNSPXWQGDQU-VWLOTQADSA-N
• XLogP: 2.75
• TPSA: 167.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	630.71
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(5S)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-[(4-hydroxyphenyl)methyl]-3,6-dioxo-1,4,7-triazonan-1-yl]-1-(cyanomethyl)-3-[(4-fluorophenyl)methyl]urea?

The IUPAC name of 1-[(5S)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-[(4-hydroxyphenyl)methyl]-3,6-dioxo-1,4,7-triazonan-1-yl]-1-(cyanomethyl)-3-[(4-fluorophenyl)methyl]urea (CID 118929429) is 1-[(5S)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-[(4-hydroxyphenyl)methyl]-3,6-dioxo-1,4,7-triazonan-1-yl]-1-(cyanomethyl)-3-[(4-fluorophenyl)methyl]urea.

What is the SMILES notation for 1-[(5S)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-[(4-hydroxyphenyl)methyl]-3,6-dioxo-1,4,7-triazonan-1-yl]-1-(cyanomethyl)-3-[(4-fluorophenyl)methyl]urea?

The canonical SMILES for 1-[(5S)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-[(4-hydroxyphenyl)methyl]-3,6-dioxo-1,4,7-triazonan-1-yl]-1-(cyanomethyl)-3-[(4-fluorophenyl)methyl]urea is N#CCN(C(=O)NCc1ccc(F)cc1)N1CCN(Cc2cccc3sc(N)nc23)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)C1.

What is the InChIKey of 1-[(5S)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-[(4-hydroxyphenyl)methyl]-3,6-dioxo-1,4,7-triazonan-1-yl]-1-(cyanomethyl)-3-[(4-fluorophenyl)methyl]urea?

The InChIKey is PJRCNSPXWQGDQU-VWLOTQADSA-N. The full InChI is InChI=1S/C31H31FN8O4S/c32-23-8-4-21(5-9-23)17-35-31(44)40(13-12-33)39-15-14-38(18-22-2-1-3-26-28(22)37-30(34)45-26)29(43)25(36-27(42)19-39)16-20-6-10-24(41)11-7-20/h1-11,25,41H,13-19H2,(H2,34,37)(H,35,44)(H,36,42)/t25-/m0/s1.

What are the key properties of 1-[(5S)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-[(4-hydroxyphenyl)methyl]-3,6-dioxo-1,4,7-triazonan-1-yl]-1-(cyanomethyl)-3-[(4-fluorophenyl)methyl]urea?

1-[(5S)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-[(4-hydroxyphenyl)methyl]-3,6-dioxo-1,4,7-triazonan-1-yl]-1-(cyanomethyl)-3-[(4-fluorophenyl)methyl]urea has a molecular weight of 630.71 g/mol, XLogP of 2.75, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(5S)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-[(4-hydroxyphenyl)methyl]-3,6-dioxo-1,4,7-triazonan-1-yl]-1-(cyanomethyl)-3-[(4-fluorophenyl)methyl]urea is sourced from PubChem (CID 118929429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).