1-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]thiourea

C29H41ClN6OS — CID 100789529

About 1-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]thiourea

1-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]thiourea (PubChem CID 100789529) has the molecular formula C29H41ClN6OS and a molecular weight of 557.21 g/mol. Its IUPAC name is 1-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]thiourea.

Molecular Properties

• Compound Name: 1-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]thiourea
• PubChem CID: 100789529
• Molecular Formula: C29H41ClN6OS
• Molecular Weight: 557.21 g/mol
• Exact Mass: 556.28
• IUPAC Name: 1-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]thiourea
• SMILES: C[C@H]1C[C@H](C)CN(c2cc(N3CCCCC3)nc(NC(=S)NCC3(c4ccc(Cl)cc4)CCOCC3)n2)C1
• InChI: InChI=1S/C29H41ClN6OS/c1-21-16-22(2)19-36(18-21)26-17-25(35-12-4-3-5-13-35)32-27(33-26)34-28(38)31-20-29(10-14-37-15-11-29)23-6-8-24(30)9-7-23/h6-9,17,21-22H,3-5,10-16,18-20H2,1-2H3,(H2,31,32,33,34,38)/t21-,22-/m0/s1
• InChIKey: GGBDNRRGXFWYCX-VXKWHMMOSA-N
• XLogP: 5.64
• TPSA: 65.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.21
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]thiourea?

The IUPAC name of 1-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]thiourea (CID 100789529) is 1-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]thiourea.

What is the SMILES notation for 1-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]thiourea?

The canonical SMILES for 1-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]thiourea is C[C@H]1C[C@H](C)CN(c2cc(N3CCCCC3)nc(NC(=S)NCC3(c4ccc(Cl)cc4)CCOCC3)n2)C1.

What is the InChIKey of 1-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]thiourea?

The InChIKey is GGBDNRRGXFWYCX-VXKWHMMOSA-N. The full InChI is InChI=1S/C29H41ClN6OS/c1-21-16-22(2)19-36(18-21)26-17-25(35-12-4-3-5-13-35)32-27(33-26)34-28(38)31-20-29(10-14-37-15-11-29)23-6-8-24(30)9-7-23/h6-9,17,21-22H,3-5,10-16,18-20H2,1-2H3,(H2,31,32,33,34,38)/t21-,22-/m0/s1.

What are the key properties of 1-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]thiourea?

1-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]thiourea has a molecular weight of 557.21 g/mol, XLogP of 5.64, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]thiourea is sourced from PubChem (CID 100789529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).