N-[3-[1-[4-(1,3-benzoxazol-2-yl)anilino]-1-oxopropan-2-yl]sulfanylphenyl]cyclohexanecarboxamide

C29H29N3O3S — CID 18907622

About N-[3-[1-[4-(1,3-benzoxazol-2-yl)anilino]-1-oxopropan-2-yl]sulfanylphenyl]cyclohexanecarboxamide

N-[3-[1-[4-(1,3-benzoxazol-2-yl)anilino]-1-oxopropan-2-yl]sulfanylphenyl]cyclohexanecarboxamide (PubChem CID 18907622) has the molecular formula C29H29N3O3S and a molecular weight of 499.64 g/mol. Its IUPAC name is N-[3-[1-[4-(1,3-benzoxazol-2-yl)anilino]-1-oxopropan-2-yl]sulfanylphenyl]cyclohexanecarboxamide.

Molecular Properties

• Compound Name: N-[3-[1-[4-(1,3-benzoxazol-2-yl)anilino]-1-oxopropan-2-yl]sulfanylphenyl]cyclohexanecarboxamide
• PubChem CID: 18907622
• Molecular Formula: C29H29N3O3S
• Molecular Weight: 499.64 g/mol
• Exact Mass: 499.19
• IUPAC Name: N-[3-[1-[4-(1,3-benzoxazol-2-yl)anilino]-1-oxopropan-2-yl]sulfanylphenyl]cyclohexanecarboxamide
• SMILES: CC(Sc1cccc(NC(=O)C2CCCCC2)c1)C(=O)Nc1ccc(-c2nc3ccccc3o2)cc1
• InChI: InChI=1S/C29H29N3O3S/c1-19(36-24-11-7-10-23(18-24)31-28(34)20-8-3-2-4-9-20)27(33)30-22-16-14-21(15-17-22)29-32-25-12-5-6-13-26(25)35-29/h5-7,10-20H,2-4,8-9H2,1H3,(H,30,33)(H,31,34)
• InChIKey: AEELDHOVXCRGCR-UHFFFAOYSA-N
• XLogP: 7.13
• TPSA: 84.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.64
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[4-(1,3-benzoxazol-2-yl)anilino]-1-oxopropan-2-yl]sulfanylphenyl]cyclohexanecarboxamide?

The IUPAC name of N-[3-[1-[4-(1,3-benzoxazol-2-yl)anilino]-1-oxopropan-2-yl]sulfanylphenyl]cyclohexanecarboxamide (CID 18907622) is N-[3-[1-[4-(1,3-benzoxazol-2-yl)anilino]-1-oxopropan-2-yl]sulfanylphenyl]cyclohexanecarboxamide.

What is the SMILES notation for N-[3-[1-[4-(1,3-benzoxazol-2-yl)anilino]-1-oxopropan-2-yl]sulfanylphenyl]cyclohexanecarboxamide?

The canonical SMILES for N-[3-[1-[4-(1,3-benzoxazol-2-yl)anilino]-1-oxopropan-2-yl]sulfanylphenyl]cyclohexanecarboxamide is CC(Sc1cccc(NC(=O)C2CCCCC2)c1)C(=O)Nc1ccc(-c2nc3ccccc3o2)cc1.

What is the InChIKey of N-[3-[1-[4-(1,3-benzoxazol-2-yl)anilino]-1-oxopropan-2-yl]sulfanylphenyl]cyclohexanecarboxamide?

The InChIKey is AEELDHOVXCRGCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O3S/c1-19(36-24-11-7-10-23(18-24)31-28(34)20-8-3-2-4-9-20)27(33)30-22-16-14-21(15-17-22)29-32-25-12-5-6-13-26(25)35-29/h5-7,10-20H,2-4,8-9H2,1H3,(H,30,33)(H,31,34).

What are the key properties of N-[3-[1-[4-(1,3-benzoxazol-2-yl)anilino]-1-oxopropan-2-yl]sulfanylphenyl]cyclohexanecarboxamide?

N-[3-[1-[4-(1,3-benzoxazol-2-yl)anilino]-1-oxopropan-2-yl]sulfanylphenyl]cyclohexanecarboxamide has a molecular weight of 499.64 g/mol, XLogP of 7.13, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[1-[4-(1,3-benzoxazol-2-yl)anilino]-1-oxopropan-2-yl]sulfanylphenyl]cyclohexanecarboxamide is sourced from PubChem (CID 18907622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).