N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-[cyclohexyl(3-phenylprop-2-enoyl)amino]propanamide

C26H27ClN4O2S — CID 3517504

About N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-[cyclohexyl(3-phenylprop-2-enoyl)amino]propanamide

N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-[cyclohexyl(3-phenylprop-2-enoyl)amino]propanamide (PubChem CID 3517504) has the molecular formula C26H27ClN4O2S and a molecular weight of 495.05 g/mol. Its IUPAC name is N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-[cyclohexyl(3-phenylprop-2-enoyl)amino]propanamide.

Molecular Properties

• Compound Name: N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-[cyclohexyl(3-phenylprop-2-enoyl)amino]propanamide
• PubChem CID: 3517504
• Molecular Formula: C26H27ClN4O2S
• Molecular Weight: 495.05 g/mol
• Exact Mass: 494.15
• IUPAC Name: N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-[cyclohexyl(3-phenylprop-2-enoyl)amino]propanamide
• SMILES: O=C(CCN(C(=O)C=Cc1ccccc1)C1CCCCC1)Nc1nnc(-c2cccc(Cl)c2)s1
• InChI: InChI=1S/C26H27ClN4O2S/c27-21-11-7-10-20(18-21)25-29-30-26(34-25)28-23(32)16-17-31(22-12-5-2-6-13-22)24(33)15-14-19-8-3-1-4-9-19/h1,3-4,7-11,14-15,18,22H,2,5-6,12-13,16-17H2,(H,28,30,32)
• InChIKey: HQUWGHGXIXHRLQ-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 75.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.05
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-[cyclohexyl(3-phenylprop-2-enoyl)amino]propanamide?

The IUPAC name of N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-[cyclohexyl(3-phenylprop-2-enoyl)amino]propanamide (CID 3517504) is N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-[cyclohexyl(3-phenylprop-2-enoyl)amino]propanamide.

What is the SMILES notation for N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-[cyclohexyl(3-phenylprop-2-enoyl)amino]propanamide?

The canonical SMILES for N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-[cyclohexyl(3-phenylprop-2-enoyl)amino]propanamide is O=C(CCN(C(=O)C=Cc1ccccc1)C1CCCCC1)Nc1nnc(-c2cccc(Cl)c2)s1.

What is the InChIKey of N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-[cyclohexyl(3-phenylprop-2-enoyl)amino]propanamide?

The InChIKey is HQUWGHGXIXHRLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN4O2S/c27-21-11-7-10-20(18-21)25-29-30-26(34-25)28-23(32)16-17-31(22-12-5-2-6-13-22)24(33)15-14-19-8-3-1-4-9-19/h1,3-4,7-11,14-15,18,22H,2,5-6,12-13,16-17H2,(H,28,30,32).

What are the key properties of N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-[cyclohexyl(3-phenylprop-2-enoyl)amino]propanamide?

N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-[cyclohexyl(3-phenylprop-2-enoyl)amino]propanamide has a molecular weight of 495.05 g/mol, XLogP of 6.06, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-[cyclohexyl(3-phenylprop-2-enoyl)amino]propanamide is sourced from PubChem (CID 3517504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).