1-[(5S)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-benzyl-3,6-dioxo-1,4,7-triazonan-1-yl]-3-[(3,4-dichlorophenyl)methyl]-1-methylurea

C30H31Cl2N7O3S — CID 118929450

About 1-[(5S)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-benzyl-3,6-dioxo-1,4,7-triazonan-1-yl]-3-[(3,4-dichlorophenyl)methyl]-1-methylurea

1-[(5S)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-benzyl-3,6-dioxo-1,4,7-triazonan-1-yl]-3-[(3,4-dichlorophenyl)methyl]-1-methylurea (PubChem CID 118929450) has the molecular formula C30H31Cl2N7O3S and a molecular weight of 640.60 g/mol. Its IUPAC name is 1-[(5S)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-benzyl-3,6-dioxo-1,4,7-triazonan-1-yl]-3-[(3,4-dichlorophenyl)methyl]-1-methylurea.

Molecular Properties

• Compound Name: 1-[(5S)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-benzyl-3,6-dioxo-1,4,7-triazonan-1-yl]-3-[(3,4-dichlorophenyl)methyl]-1-methylurea
• PubChem CID: 118929450
• Molecular Formula: C30H31Cl2N7O3S
• Molecular Weight: 640.60 g/mol
• Exact Mass: 639.16
• IUPAC Name: 1-[(5S)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-benzyl-3,6-dioxo-1,4,7-triazonan-1-yl]-3-[(3,4-dichlorophenyl)methyl]-1-methylurea
• SMILES: CN(C(=O)NCc1ccc(Cl)c(Cl)c1)N1CCN(Cc2cccc3sc(N)nc23)C(=O)[C@H](Cc2ccccc2)NC(=O)C1
• InChI: InChI=1S/C30H31Cl2N7O3S/c1-37(30(42)34-16-20-10-11-22(31)23(32)14-20)39-13-12-38(17-21-8-5-9-25-27(21)36-29(33)43-25)28(41)24(35-26(40)18-39)15-19-6-3-2-4-7-19/h2-11,14,24H,12-13,15-18H2,1H3,(H2,33,36)(H,34,42)(H,35,40)/t24-/m0/s1
• InChIKey: NRUQBURNKMKTHT-DEOSSOPVSA-N
• XLogP: 4.31
• TPSA: 123.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	640.60
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[(5S)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-benzyl-3,6-dioxo-1,4,7-triazonan-1-yl]-3-[(3,4-dichlorophenyl)methyl]-1-methylurea?

The IUPAC name of 1-[(5S)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-benzyl-3,6-dioxo-1,4,7-triazonan-1-yl]-3-[(3,4-dichlorophenyl)methyl]-1-methylurea (CID 118929450) is 1-[(5S)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-benzyl-3,6-dioxo-1,4,7-triazonan-1-yl]-3-[(3,4-dichlorophenyl)methyl]-1-methylurea.

What is the SMILES notation for 1-[(5S)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-benzyl-3,6-dioxo-1,4,7-triazonan-1-yl]-3-[(3,4-dichlorophenyl)methyl]-1-methylurea?

The canonical SMILES for 1-[(5S)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-benzyl-3,6-dioxo-1,4,7-triazonan-1-yl]-3-[(3,4-dichlorophenyl)methyl]-1-methylurea is CN(C(=O)NCc1ccc(Cl)c(Cl)c1)N1CCN(Cc2cccc3sc(N)nc23)C(=O)[C@H](Cc2ccccc2)NC(=O)C1.

What is the InChIKey of 1-[(5S)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-benzyl-3,6-dioxo-1,4,7-triazonan-1-yl]-3-[(3,4-dichlorophenyl)methyl]-1-methylurea?

The InChIKey is NRUQBURNKMKTHT-DEOSSOPVSA-N. The full InChI is InChI=1S/C30H31Cl2N7O3S/c1-37(30(42)34-16-20-10-11-22(31)23(32)14-20)39-13-12-38(17-21-8-5-9-25-27(21)36-29(33)43-25)28(41)24(35-26(40)18-39)15-19-6-3-2-4-7-19/h2-11,14,24H,12-13,15-18H2,1H3,(H2,33,36)(H,34,42)(H,35,40)/t24-/m0/s1.

What are the key properties of 1-[(5S)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-benzyl-3,6-dioxo-1,4,7-triazonan-1-yl]-3-[(3,4-dichlorophenyl)methyl]-1-methylurea?

1-[(5S)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-benzyl-3,6-dioxo-1,4,7-triazonan-1-yl]-3-[(3,4-dichlorophenyl)methyl]-1-methylurea has a molecular weight of 640.60 g/mol, XLogP of 4.31, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(5S)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-benzyl-3,6-dioxo-1,4,7-triazonan-1-yl]-3-[(3,4-dichlorophenyl)methyl]-1-methylurea is sourced from PubChem (CID 118929450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).