N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-3-phenylpropanamide

C32H33Cl2N3O5S — CID 133212559

About N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-3-phenylpropanamide

N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-3-phenylpropanamide (PubChem CID 133212559) has the molecular formula C32H33Cl2N3O5S and a molecular weight of 642.61 g/mol. Its IUPAC name is N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-3-phenylpropanamide
• PubChem CID: 133212559
• Molecular Formula: C32H33Cl2N3O5S
• Molecular Weight: 642.61 g/mol
• Exact Mass: 641.15
• IUPAC Name: N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-3-phenylpropanamide
• SMILES: O=C(NC1CCCCC1)C(Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O
• InChI: InChI=1S/C32H33Cl2N3O5S/c33-26-15-9-16-27(34)25(26)21-36(30(38)18-19-37-32(40)24-14-7-8-17-29(24)43(37,41)42)28(20-22-10-3-1-4-11-22)31(39)35-23-12-5-2-6-13-23/h1,3-4,7-11,14-17,23,28H,2,5-6,12-13,18-21H2,(H,35,39)
• InChIKey: KSBWDEVCNCICTH-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 103.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.61
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-3-phenylpropanamide?

The IUPAC name of N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-3-phenylpropanamide (CID 133212559) is N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-3-phenylpropanamide.

What is the SMILES notation for N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-3-phenylpropanamide?

The canonical SMILES for N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-3-phenylpropanamide is O=C(NC1CCCCC1)C(Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O.

What is the InChIKey of N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-3-phenylpropanamide?

The InChIKey is KSBWDEVCNCICTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33Cl2N3O5S/c33-26-15-9-16-27(34)25(26)21-36(30(38)18-19-37-32(40)24-14-7-8-17-29(24)43(37,41)42)28(20-22-10-3-1-4-11-22)31(39)35-23-12-5-2-6-13-23/h1,3-4,7-11,14-17,23,28H,2,5-6,12-13,18-21H2,(H,35,39).

What are the key properties of N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-3-phenylpropanamide?

N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-3-phenylpropanamide has a molecular weight of 642.61 g/mol, XLogP of 5.62, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 133212559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).