2-[4-[2-[[1-(2-chloropyrimidin-4-yl)piperidin-4-yl]methyl]prop-2-enoyl]phenyl]-7-propan-2-yl-1,3-benzoxazole-5-carbonitrile

C30H28ClN5O2 — CID 153147263

About 2-[4-[2-[[1-(2-chloropyrimidin-4-yl)piperidin-4-yl]methyl]prop-2-enoyl]phenyl]-7-propan-2-yl-1,3-benzoxazole-5-carbonitrile

2-[4-[2-[[1-(2-chloropyrimidin-4-yl)piperidin-4-yl]methyl]prop-2-enoyl]phenyl]-7-propan-2-yl-1,3-benzoxazole-5-carbonitrile (PubChem CID 153147263) has the molecular formula C30H28ClN5O2 and a molecular weight of 526.04 g/mol. Its IUPAC name is 2-[4-[2-[[1-(2-chloropyrimidin-4-yl)piperidin-4-yl]methyl]prop-2-enoyl]phenyl]-7-propan-2-yl-1,3-benzoxazole-5-carbonitrile.

Molecular Properties

• Compound Name: 2-[4-[2-[[1-(2-chloropyrimidin-4-yl)piperidin-4-yl]methyl]prop-2-enoyl]phenyl]-7-propan-2-yl-1,3-benzoxazole-5-carbonitrile
• PubChem CID: 153147263
• Molecular Formula: C30H28ClN5O2
• Molecular Weight: 526.04 g/mol
• Exact Mass: 525.19
• IUPAC Name: 2-[4-[2-[[1-(2-chloropyrimidin-4-yl)piperidin-4-yl]methyl]prop-2-enoyl]phenyl]-7-propan-2-yl-1,3-benzoxazole-5-carbonitrile
• SMILES: C=C(CC1CCN(c2ccnc(Cl)n2)CC1)C(=O)c1ccc(-c2nc3cc(C#N)cc(C(C)C)c3o2)cc1
• InChI: InChI=1S/C30H28ClN5O2/c1-18(2)24-15-21(17-32)16-25-28(24)38-29(34-25)23-6-4-22(5-7-23)27(37)19(3)14-20-9-12-36(13-10-20)26-8-11-33-30(31)35-26/h4-8,11,15-16,18,20H,3,9-10,12-14H2,1-2H3
• InChIKey: VZTZVLDBXXGAFY-UHFFFAOYSA-N
• XLogP: 6.98
• TPSA: 95.91 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.04
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[1-(2-chloropyrimidin-4-yl)piperidin-4-yl]methyl]prop-2-enoyl]phenyl]-7-propan-2-yl-1,3-benzoxazole-5-carbonitrile?

The IUPAC name of 2-[4-[2-[[1-(2-chloropyrimidin-4-yl)piperidin-4-yl]methyl]prop-2-enoyl]phenyl]-7-propan-2-yl-1,3-benzoxazole-5-carbonitrile (CID 153147263) is 2-[4-[2-[[1-(2-chloropyrimidin-4-yl)piperidin-4-yl]methyl]prop-2-enoyl]phenyl]-7-propan-2-yl-1,3-benzoxazole-5-carbonitrile.

What is the SMILES notation for 2-[4-[2-[[1-(2-chloropyrimidin-4-yl)piperidin-4-yl]methyl]prop-2-enoyl]phenyl]-7-propan-2-yl-1,3-benzoxazole-5-carbonitrile?

The canonical SMILES for 2-[4-[2-[[1-(2-chloropyrimidin-4-yl)piperidin-4-yl]methyl]prop-2-enoyl]phenyl]-7-propan-2-yl-1,3-benzoxazole-5-carbonitrile is C=C(CC1CCN(c2ccnc(Cl)n2)CC1)C(=O)c1ccc(-c2nc3cc(C#N)cc(C(C)C)c3o2)cc1.

What is the InChIKey of 2-[4-[2-[[1-(2-chloropyrimidin-4-yl)piperidin-4-yl]methyl]prop-2-enoyl]phenyl]-7-propan-2-yl-1,3-benzoxazole-5-carbonitrile?

The InChIKey is VZTZVLDBXXGAFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClN5O2/c1-18(2)24-15-21(17-32)16-25-28(24)38-29(34-25)23-6-4-22(5-7-23)27(37)19(3)14-20-9-12-36(13-10-20)26-8-11-33-30(31)35-26/h4-8,11,15-16,18,20H,3,9-10,12-14H2,1-2H3.

What are the key properties of 2-[4-[2-[[1-(2-chloropyrimidin-4-yl)piperidin-4-yl]methyl]prop-2-enoyl]phenyl]-7-propan-2-yl-1,3-benzoxazole-5-carbonitrile?

2-[4-[2-[[1-(2-chloropyrimidin-4-yl)piperidin-4-yl]methyl]prop-2-enoyl]phenyl]-7-propan-2-yl-1,3-benzoxazole-5-carbonitrile has a molecular weight of 526.04 g/mol, XLogP of 6.98, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[[1-(2-chloropyrimidin-4-yl)piperidin-4-yl]methyl]prop-2-enoyl]phenyl]-7-propan-2-yl-1,3-benzoxazole-5-carbonitrile is sourced from PubChem (CID 153147263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).