N-[(3-chlorophenyl)methyl]-N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide

C32H34ClN3O5S — CID 133248115

About N-[(3-chlorophenyl)methyl]-N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide

N-[(3-chlorophenyl)methyl]-N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide (PubChem CID 133248115) has the molecular formula C32H34ClN3O5S and a molecular weight of 608.16 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide.

Molecular Properties

• Compound Name: N-[(3-chlorophenyl)methyl]-N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide
• PubChem CID: 133248115
• Molecular Formula: C32H34ClN3O5S
• Molecular Weight: 608.16 g/mol
• Exact Mass: 607.19
• IUPAC Name: N-[(3-chlorophenyl)methyl]-N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide
• SMILES: O=C(NC1CCCC1)C(Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O
• InChI: InChI=1S/C32H34ClN3O5S/c33-25-13-8-12-24(20-25)22-35(28(21-23-10-2-1-3-11-23)31(38)34-26-14-4-5-15-26)30(37)18-9-19-36-32(39)27-16-6-7-17-29(27)42(36,40)41/h1-3,6-8,10-13,16-17,20,26,28H,4-5,9,14-15,18-19,21-22H2,(H,34,38)
• InChIKey: GJYJSDMSZGPEFL-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 103.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.16
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)methyl]-N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide?

The IUPAC name of N-[(3-chlorophenyl)methyl]-N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide (CID 133248115) is N-[(3-chlorophenyl)methyl]-N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide.

What is the SMILES notation for N-[(3-chlorophenyl)methyl]-N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide?

The canonical SMILES for N-[(3-chlorophenyl)methyl]-N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide is O=C(NC1CCCC1)C(Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O.

What is the InChIKey of N-[(3-chlorophenyl)methyl]-N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide?

The InChIKey is GJYJSDMSZGPEFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34ClN3O5S/c33-25-13-8-12-24(20-25)22-35(28(21-23-10-2-1-3-11-23)31(38)34-26-14-4-5-15-26)30(37)18-9-19-36-32(39)27-16-6-7-17-29(27)42(36,40)41/h1-3,6-8,10-13,16-17,20,26,28H,4-5,9,14-15,18-19,21-22H2,(H,34,38).

What are the key properties of N-[(3-chlorophenyl)methyl]-N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide?

N-[(3-chlorophenyl)methyl]-N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide has a molecular weight of 608.16 g/mol, XLogP of 4.96, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3-chlorophenyl)methyl]-N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide is sourced from PubChem (CID 133248115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).