1-[6-(cyclopropylmethoxy)-3-[2-[1-[[3-[(Z)-methoxyiminomethyl]thiophen-2-yl]methyl]piperidin-4-yl]ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine

C28H38N4O3S — CID 87622777

About 1-[6-(cyclopropylmethoxy)-3-[2-[1-[[3-[(Z)-methoxyiminomethyl]thiophen-2-yl]methyl]piperidin-4-yl]ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine

1-[6-(cyclopropylmethoxy)-3-[2-[1-[[3-[(Z)-methoxyiminomethyl]thiophen-2-yl]methyl]piperidin-4-yl]ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine (PubChem CID 87622777) has the molecular formula C28H38N4O3S and a molecular weight of 510.70 g/mol. Its IUPAC name is 1-[6-(cyclopropylmethoxy)-3-[2-[1-[[3-[(Z)-methoxyiminomethyl]thiophen-2-yl]methyl]piperidin-4-yl]ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine.

Molecular Properties

• Compound Name: 1-[6-(cyclopropylmethoxy)-3-[2-[1-[[3-[(Z)-methoxyiminomethyl]thiophen-2-yl]methyl]piperidin-4-yl]ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine
• PubChem CID: 87622777
• Molecular Formula: C28H38N4O3S
• Molecular Weight: 510.70 g/mol
• Exact Mass: 510.27
• IUPAC Name: 1-[6-(cyclopropylmethoxy)-3-[2-[1-[[3-[(Z)-methoxyiminomethyl]thiophen-2-yl]methyl]piperidin-4-yl]ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine
• SMILES: CO/N=C\c1ccsc1CN1CCC(CCc2noc3c(CN(C)C)c(OCC4CC4)ccc23)CC1
• InChI: InChI=1S/C28H38N4O3S/c1-31(2)17-24-26(34-19-21-4-5-21)9-7-23-25(30-35-28(23)24)8-6-20-10-13-32(14-11-20)18-27-22(12-15-36-27)16-29-33-3/h7,9,12,15-16,20-21H,4-6,8,10-11,13-14,17-19H2,1-3H3/b29-16-
• InChIKey: SUACXEHMEPHTTA-MWLSYYOVSA-N
• XLogP: 5.56
• TPSA: 63.33 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.70
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[6-(cyclopropylmethoxy)-3-[2-[1-[[3-[(Z)-methoxyiminomethyl]thiophen-2-yl]methyl]piperidin-4-yl]ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine?

The IUPAC name of 1-[6-(cyclopropylmethoxy)-3-[2-[1-[[3-[(Z)-methoxyiminomethyl]thiophen-2-yl]methyl]piperidin-4-yl]ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine (CID 87622777) is 1-[6-(cyclopropylmethoxy)-3-[2-[1-[[3-[(Z)-methoxyiminomethyl]thiophen-2-yl]methyl]piperidin-4-yl]ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine.

What is the SMILES notation for 1-[6-(cyclopropylmethoxy)-3-[2-[1-[[3-[(Z)-methoxyiminomethyl]thiophen-2-yl]methyl]piperidin-4-yl]ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine?

The canonical SMILES for 1-[6-(cyclopropylmethoxy)-3-[2-[1-[[3-[(Z)-methoxyiminomethyl]thiophen-2-yl]methyl]piperidin-4-yl]ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine is CO/N=C\c1ccsc1CN1CCC(CCc2noc3c(CN(C)C)c(OCC4CC4)ccc23)CC1.

What is the InChIKey of 1-[6-(cyclopropylmethoxy)-3-[2-[1-[[3-[(Z)-methoxyiminomethyl]thiophen-2-yl]methyl]piperidin-4-yl]ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine?

The InChIKey is SUACXEHMEPHTTA-MWLSYYOVSA-N. The full InChI is InChI=1S/C28H38N4O3S/c1-31(2)17-24-26(34-19-21-4-5-21)9-7-23-25(30-35-28(23)24)8-6-20-10-13-32(14-11-20)18-27-22(12-15-36-27)16-29-33-3/h7,9,12,15-16,20-21H,4-6,8,10-11,13-14,17-19H2,1-3H3/b29-16-.

What are the key properties of 1-[6-(cyclopropylmethoxy)-3-[2-[1-[[3-[(Z)-methoxyiminomethyl]thiophen-2-yl]methyl]piperidin-4-yl]ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine?

1-[6-(cyclopropylmethoxy)-3-[2-[1-[[3-[(Z)-methoxyiminomethyl]thiophen-2-yl]methyl]piperidin-4-yl]ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine has a molecular weight of 510.70 g/mol, XLogP of 5.56, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-(cyclopropylmethoxy)-3-[2-[1-[[3-[(Z)-methoxyiminomethyl]thiophen-2-yl]methyl]piperidin-4-yl]ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine is sourced from PubChem (CID 87622777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).