N-[4-[1-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]cyclohexanecarboxamide

C26H29N3O3S2 — CID 19712126

About N-[4-[1-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]cyclohexanecarboxamide

N-[4-[1-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]cyclohexanecarboxamide (PubChem CID 19712126) has the molecular formula C26H29N3O3S2 and a molecular weight of 495.67 g/mol. Its IUPAC name is N-[4-[1-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]cyclohexanecarboxamide.

Molecular Properties

• Compound Name: N-[4-[1-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]cyclohexanecarboxamide
• PubChem CID: 19712126
• Molecular Formula: C26H29N3O3S2
• Molecular Weight: 495.67 g/mol
• Exact Mass: 495.17
• IUPAC Name: N-[4-[1-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]cyclohexanecarboxamide
• SMILES: COc1cccc(-c2csc(NC(=O)C(C)Sc3ccc(NC(=O)C4CCCCC4)cc3)n2)c1
• InChI: InChI=1S/C26H29N3O3S2/c1-17(24(30)29-26-28-23(16-33-26)19-9-6-10-21(15-19)32-2)34-22-13-11-20(12-14-22)27-25(31)18-7-4-3-5-8-18/h6,9-18H,3-5,7-8H2,1-2H3,(H,27,31)(H,28,29,30)
• InChIKey: RWQZCFKTHPYKFW-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 80.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.67
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[4-[1-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]cyclohexanecarboxamide (CID 19712126) is N-[4-[1-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]cyclohexanecarboxamide.

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

The canonical SMILES for N-[4-[1-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]cyclohexanecarboxamide is COc1cccc(-c2csc(NC(=O)C(C)Sc3ccc(NC(=O)C4CCCCC4)cc3)n2)c1.

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

The InChIKey is RWQZCFKTHPYKFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O3S2/c1-17(24(30)29-26-28-23(16-33-26)19-9-6-10-21(15-19)32-2)34-22-13-11-20(12-14-22)27-25(31)18-7-4-3-5-8-18/h6,9-18H,3-5,7-8H2,1-2H3,(H,27,31)(H,28,29,30).

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

N-[4-[1-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]cyclohexanecarboxamide has a molecular weight of 495.67 g/mol, XLogP of 6.46, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[1-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]cyclohexanecarboxamide is sourced from PubChem (CID 19712126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).