N-(1,3-benzodioxol-5-yl)-1-[[2-(benzotriazol-1-yl)acetyl]-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]amino]cyclohexane-1-carboxamide

C32H29ClN6O4S — CID 43820622

About N-(1,3-benzodioxol-5-yl)-1-[[2-(benzotriazol-1-yl)acetyl]-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]amino]cyclohexane-1-carboxamide

N-(1,3-benzodioxol-5-yl)-1-[[2-(benzotriazol-1-yl)acetyl]-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]amino]cyclohexane-1-carboxamide (PubChem CID 43820622) has the molecular formula C32H29ClN6O4S and a molecular weight of 629.14 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-1-[[2-(benzotriazol-1-yl)acetyl]-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]amino]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-yl)-1-[[2-(benzotriazol-1-yl)acetyl]-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]amino]cyclohexane-1-carboxamide
• PubChem CID: 43820622
• Molecular Formula: C32H29ClN6O4S
• Molecular Weight: 629.14 g/mol
• Exact Mass: 628.17
• IUPAC Name: N-(1,3-benzodioxol-5-yl)-1-[[2-(benzotriazol-1-yl)acetyl]-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]amino]cyclohexane-1-carboxamide
• SMILES: O=C(Cn1nnc2ccccc21)N(Cc1nc(-c2ccc(Cl)cc2)cs1)C1(C(=O)Nc2ccc3c(c2)OCO3)CCCCC1
• InChI: InChI=1S/C32H29ClN6O4S/c33-22-10-8-21(9-11-22)25-19-44-29(35-25)17-38(30(40)18-39-26-7-3-2-6-24(26)36-37-39)32(14-4-1-5-15-32)31(41)34-23-12-13-27-28(16-23)43-20-42-27/h2-3,6-13,16,19H,1,4-5,14-15,17-18,20H2,(H,34,41)
• InChIKey: MEVZPECMSLWSJN-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 111.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.14
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-1-[[2-(benzotriazol-1-yl)acetyl]-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]amino]cyclohexane-1-carboxamide?

The IUPAC name of N-(1,3-benzodioxol-5-yl)-1-[[2-(benzotriazol-1-yl)acetyl]-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]amino]cyclohexane-1-carboxamide (CID 43820622) is N-(1,3-benzodioxol-5-yl)-1-[[2-(benzotriazol-1-yl)acetyl]-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]amino]cyclohexane-1-carboxamide.

What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-1-[[2-(benzotriazol-1-yl)acetyl]-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]amino]cyclohexane-1-carboxamide?

The canonical SMILES for N-(1,3-benzodioxol-5-yl)-1-[[2-(benzotriazol-1-yl)acetyl]-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]amino]cyclohexane-1-carboxamide is O=C(Cn1nnc2ccccc21)N(Cc1nc(-c2ccc(Cl)cc2)cs1)C1(C(=O)Nc2ccc3c(c2)OCO3)CCCCC1.

What is the InChIKey of N-(1,3-benzodioxol-5-yl)-1-[[2-(benzotriazol-1-yl)acetyl]-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]amino]cyclohexane-1-carboxamide?

The InChIKey is MEVZPECMSLWSJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29ClN6O4S/c33-22-10-8-21(9-11-22)25-19-44-29(35-25)17-38(30(40)18-39-26-7-3-2-6-24(26)36-37-39)32(14-4-1-5-15-32)31(41)34-23-12-13-27-28(16-23)43-20-42-27/h2-3,6-13,16,19H,1,4-5,14-15,17-18,20H2,(H,34,41).

What are the key properties of N-(1,3-benzodioxol-5-yl)-1-[[2-(benzotriazol-1-yl)acetyl]-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]amino]cyclohexane-1-carboxamide?

N-(1,3-benzodioxol-5-yl)-1-[[2-(benzotriazol-1-yl)acetyl]-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]amino]cyclohexane-1-carboxamide has a molecular weight of 629.14 g/mol, XLogP of 6.31, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-yl)-1-[[2-(benzotriazol-1-yl)acetyl]-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]amino]cyclohexane-1-carboxamide is sourced from PubChem (CID 43820622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).