N-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]-5-ethylsulfonyl-1,3-benzoxazol-2-amine;5-ethylsulfonyl-N-piperidin-4-yl-1,3-benzoxazol-2-amine

C43H55N7O8S2 — CID 69254963

About N-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]-5-ethylsulfonyl-1,3-benzoxazol-2-amine;5-ethylsulfonyl-N-piperidin-4-yl-1,3-benzoxazol-2-amine

N-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]-5-ethylsulfonyl-1,3-benzoxazol-2-amine;5-ethylsulfonyl-N-piperidin-4-yl-1,3-benzoxazol-2-amine (PubChem CID 69254963) has the molecular formula C43H55N7O8S2 and a molecular weight of 862.09 g/mol. Its IUPAC name is N-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]-5-ethylsulfonyl-1,3-benzoxazol-2-amine;5-ethylsulfonyl-N-piperidin-4-yl-1,3-benzoxazol-2-amine.

Molecular Properties

• Compound Name: N-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]-5-ethylsulfonyl-1,3-benzoxazol-2-amine;5-ethylsulfonyl-N-piperidin-4-yl-1,3-benzoxazol-2-amine
• PubChem CID: 69254963
• Molecular Formula: C43H55N7O8S2
• Molecular Weight: 862.09 g/mol
• Exact Mass: 861.36
• IUPAC Name: N-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]-5-ethylsulfonyl-1,3-benzoxazol-2-amine;5-ethylsulfonyl-N-piperidin-4-yl-1,3-benzoxazol-2-amine
• SMILES: CCOc1cc(CN2CCC(Nc3nc4cc(S(=O)(=O)CC)ccc4o3)CC2)cc(OCC)c1-n1cccc1.CCS(=O)(=O)c1ccc2oc(NC3CCNCC3)nc2c1
• InChI: InChI=1S/C29H36N4O5S.C14H19N3O3S/c1-4-36-26-17-21(18-27(37-5-2)28(26)33-13-7-8-14-33)20-32-15-11-22(12-16-32)30-29-31-24-19-23(39(34,35)6-3)9-10-25(24)38-29;1-2-21(18,19)11-3-4-13-12(9-11)17-14(20-13)16-10-5-7-15-8-6-10/h7-10,13-14,17-19,22H,4-6,11-12,15-16,20H2,1-3H3,(H,30,31);3-4,9-10,15H,2,5-8H2,1H3,(H,16,17)
• InChIKey: XBZSNPCTQKKEDB-UHFFFAOYSA-N
• XLogP: 7.07
• TPSA: 183.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	862.09
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]-5-ethylsulfonyl-1,3-benzoxazol-2-amine;5-ethylsulfonyl-N-piperidin-4-yl-1,3-benzoxazol-2-amine?

The IUPAC name of N-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]-5-ethylsulfonyl-1,3-benzoxazol-2-amine;5-ethylsulfonyl-N-piperidin-4-yl-1,3-benzoxazol-2-amine (CID 69254963) is N-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]-5-ethylsulfonyl-1,3-benzoxazol-2-amine;5-ethylsulfonyl-N-piperidin-4-yl-1,3-benzoxazol-2-amine.

What is the SMILES notation for N-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]-5-ethylsulfonyl-1,3-benzoxazol-2-amine;5-ethylsulfonyl-N-piperidin-4-yl-1,3-benzoxazol-2-amine?

The canonical SMILES for N-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]-5-ethylsulfonyl-1,3-benzoxazol-2-amine;5-ethylsulfonyl-N-piperidin-4-yl-1,3-benzoxazol-2-amine is CCOc1cc(CN2CCC(Nc3nc4cc(S(=O)(=O)CC)ccc4o3)CC2)cc(OCC)c1-n1cccc1.CCS(=O)(=O)c1ccc2oc(NC3CCNCC3)nc2c1.

What is the InChIKey of N-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]-5-ethylsulfonyl-1,3-benzoxazol-2-amine;5-ethylsulfonyl-N-piperidin-4-yl-1,3-benzoxazol-2-amine?

The InChIKey is XBZSNPCTQKKEDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O5S.C14H19N3O3S/c1-4-36-26-17-21(18-27(37-5-2)28(26)33-13-7-8-14-33)20-32-15-11-22(12-16-32)30-29-31-24-19-23(39(34,35)6-3)9-10-25(24)38-29;1-2-21(18,19)11-3-4-13-12(9-11)17-14(20-13)16-10-5-7-15-8-6-10/h7-10,13-14,17-19,22H,4-6,11-12,15-16,20H2,1-3H3,(H,30,31);3-4,9-10,15H,2,5-8H2,1H3,(H,16,17).

What are the key properties of N-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]-5-ethylsulfonyl-1,3-benzoxazol-2-amine;5-ethylsulfonyl-N-piperidin-4-yl-1,3-benzoxazol-2-amine?

N-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]-5-ethylsulfonyl-1,3-benzoxazol-2-amine;5-ethylsulfonyl-N-piperidin-4-yl-1,3-benzoxazol-2-amine has a molecular weight of 862.09 g/mol, XLogP of 7.07, 15 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]-5-ethylsulfonyl-1,3-benzoxazol-2-amine;5-ethylsulfonyl-N-piperidin-4-yl-1,3-benzoxazol-2-amine is sourced from PubChem (CID 69254963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).