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

C30H43ClN6OS — CID 100789923

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

1-[4-(azepan-1-yl)-6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-[[4-(3-chlorophenyl)oxan-4-yl]methyl]thiourea (PubChem CID 100789923) has the molecular formula C30H43ClN6OS and a molecular weight of 571.24 g/mol. Its IUPAC name is 1-[4-(azepan-1-yl)-6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-[[4-(3-chlorophenyl)oxan-4-yl]methyl]thiourea.

Molecular Properties

• Compound Name: 1-[4-(azepan-1-yl)-6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-[[4-(3-chlorophenyl)oxan-4-yl]methyl]thiourea
• PubChem CID: 100789923
• Molecular Formula: C30H43ClN6OS
• Molecular Weight: 571.24 g/mol
• Exact Mass: 570.29
• IUPAC Name: 1-[4-(azepan-1-yl)-6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-[[4-(3-chlorophenyl)oxan-4-yl]methyl]thiourea
• SMILES: C[C@H]1C[C@H](C)CN(c2cc(N3CCCCCC3)nc(NC(=S)NCC3(c4cccc(Cl)c4)CCOCC3)n2)C1
• InChI: InChI=1S/C30H43ClN6OS/c1-22-16-23(2)20-37(19-22)27-18-26(36-12-5-3-4-6-13-36)33-28(34-27)35-29(39)32-21-30(10-14-38-15-11-30)24-8-7-9-25(31)17-24/h7-9,17-18,22-23H,3-6,10-16,19-21H2,1-2H3,(H2,32,33,34,35,39)/t22-,23-/m0/s1
• InChIKey: HQXUGNUGZPWCHW-GOTSBHOMSA-N
• XLogP: 6.03
• TPSA: 65.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.24
LogP ≤ 5	6.03
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-(azepan-1-yl)-6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-[[4-(3-chlorophenyl)oxan-4-yl]methyl]thiourea?

The IUPAC name of 1-[4-(azepan-1-yl)-6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-[[4-(3-chlorophenyl)oxan-4-yl]methyl]thiourea (CID 100789923) is 1-[4-(azepan-1-yl)-6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-[[4-(3-chlorophenyl)oxan-4-yl]methyl]thiourea.

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

The canonical SMILES for 1-[4-(azepan-1-yl)-6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-[[4-(3-chlorophenyl)oxan-4-yl]methyl]thiourea is C[C@H]1C[C@H](C)CN(c2cc(N3CCCCCC3)nc(NC(=S)NCC3(c4cccc(Cl)c4)CCOCC3)n2)C1.

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

The InChIKey is HQXUGNUGZPWCHW-GOTSBHOMSA-N. The full InChI is InChI=1S/C30H43ClN6OS/c1-22-16-23(2)20-37(19-22)27-18-26(36-12-5-3-4-6-13-36)33-28(34-27)35-29(39)32-21-30(10-14-38-15-11-30)24-8-7-9-25(31)17-24/h7-9,17-18,22-23H,3-6,10-16,19-21H2,1-2H3,(H2,32,33,34,35,39)/t22-,23-/m0/s1.

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

1-[4-(azepan-1-yl)-6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-[[4-(3-chlorophenyl)oxan-4-yl]methyl]thiourea has a molecular weight of 571.24 g/mol, XLogP of 6.03, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(azepan-1-yl)-6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-[[4-(3-chlorophenyl)oxan-4-yl]methyl]thiourea is sourced from PubChem (CID 100789923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).