N-cyclohexyl-3,5-dimethoxy-N-[3-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]benzamide

C27H32N4O5S — CID 42736526

About N-cyclohexyl-3,5-dimethoxy-N-[3-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]benzamide

N-cyclohexyl-3,5-dimethoxy-N-[3-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]benzamide (PubChem CID 42736526) has the molecular formula C27H32N4O5S and a molecular weight of 524.64 g/mol. Its IUPAC name is N-cyclohexyl-3,5-dimethoxy-N-[3-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]benzamide.

Molecular Properties

• Compound Name: N-cyclohexyl-3,5-dimethoxy-N-[3-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]benzamide
• PubChem CID: 42736526
• Molecular Formula: C27H32N4O5S
• Molecular Weight: 524.64 g/mol
• Exact Mass: 524.21
• IUPAC Name: N-cyclohexyl-3,5-dimethoxy-N-[3-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]benzamide
• SMILES: COc1ccc(-c2nnc(NC(=O)CCN(C(=O)c3cc(OC)cc(OC)c3)C3CCCCC3)s2)cc1
• InChI: InChI=1S/C27H32N4O5S/c1-34-21-11-9-18(10-12-21)25-29-30-27(37-25)28-24(32)13-14-31(20-7-5-4-6-8-20)26(33)19-15-22(35-2)17-23(16-19)36-3/h9-12,15-17,20H,4-8,13-14H2,1-3H3,(H,28,30,32)
• InChIKey: HSFFMAKWBDPFIB-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 102.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.64
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-3,5-dimethoxy-N-[3-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]benzamide?

The IUPAC name of N-cyclohexyl-3,5-dimethoxy-N-[3-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]benzamide (CID 42736526) is N-cyclohexyl-3,5-dimethoxy-N-[3-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]benzamide.

What is the SMILES notation for N-cyclohexyl-3,5-dimethoxy-N-[3-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]benzamide?

The canonical SMILES for N-cyclohexyl-3,5-dimethoxy-N-[3-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]benzamide is COc1ccc(-c2nnc(NC(=O)CCN(C(=O)c3cc(OC)cc(OC)c3)C3CCCCC3)s2)cc1.

What is the InChIKey of N-cyclohexyl-3,5-dimethoxy-N-[3-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]benzamide?

The InChIKey is HSFFMAKWBDPFIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O5S/c1-34-21-11-9-18(10-12-21)25-29-30-27(37-25)28-24(32)13-14-31(20-7-5-4-6-8-20)26(33)19-15-22(35-2)17-23(16-19)36-3/h9-12,15-17,20H,4-8,13-14H2,1-3H3,(H,28,30,32).

What are the key properties of N-cyclohexyl-3,5-dimethoxy-N-[3-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]benzamide?

N-cyclohexyl-3,5-dimethoxy-N-[3-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]benzamide has a molecular weight of 524.64 g/mol, XLogP of 5.03, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclohexyl-3,5-dimethoxy-N-[3-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]benzamide is sourced from PubChem (CID 42736526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).