1-[(5-methyl-1H-indazol-7-yl)sulfonyl]-N-[4-(oxetan-3-yl)-2,3-dihydro-1,4-benzoxazin-7-yl]piperidine-3-carboxamide

C25H29N5O5S — CID 164573603

About 1-[(5-methyl-1H-indazol-7-yl)sulfonyl]-N-[4-(oxetan-3-yl)-2,3-dihydro-1,4-benzoxazin-7-yl]piperidine-3-carboxamide

1-[(5-methyl-1H-indazol-7-yl)sulfonyl]-N-[4-(oxetan-3-yl)-2,3-dihydro-1,4-benzoxazin-7-yl]piperidine-3-carboxamide (PubChem CID 164573603) has the molecular formula C25H29N5O5S and a molecular weight of 511.60 g/mol. Its IUPAC name is 1-[(5-methyl-1H-indazol-7-yl)sulfonyl]-N-[4-(oxetan-3-yl)-2,3-dihydro-1,4-benzoxazin-7-yl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: 1-[(5-methyl-1H-indazol-7-yl)sulfonyl]-N-[4-(oxetan-3-yl)-2,3-dihydro-1,4-benzoxazin-7-yl]piperidine-3-carboxamide
• PubChem CID: 164573603
• Molecular Formula: C25H29N5O5S
• Molecular Weight: 511.60 g/mol
• Exact Mass: 511.19
• IUPAC Name: 1-[(5-methyl-1H-indazol-7-yl)sulfonyl]-N-[4-(oxetan-3-yl)-2,3-dihydro-1,4-benzoxazin-7-yl]piperidine-3-carboxamide
• SMILES: Cc1cc(S(=O)(=O)N2CCCC(C(=O)Nc3ccc4c(c3)OCCN4C3COC3)C2)c2[nH]ncc2c1
• InChI: InChI=1S/C25H29N5O5S/c1-16-9-18-12-26-28-24(18)23(10-16)36(32,33)29-6-2-3-17(13-29)25(31)27-19-4-5-21-22(11-19)35-8-7-30(21)20-14-34-15-20/h4-5,9-12,17,20H,2-3,6-8,13-15H2,1H3,(H,26,28)(H,27,31)
• InChIKey: JUYRXHNEGGOTQH-UHFFFAOYSA-N
• XLogP: 2.51
• TPSA: 116.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.60
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[(5-methyl-1H-indazol-7-yl)sulfonyl]-N-[4-(oxetan-3-yl)-2,3-dihydro-1,4-benzoxazin-7-yl]piperidine-3-carboxamide?

The IUPAC name of 1-[(5-methyl-1H-indazol-7-yl)sulfonyl]-N-[4-(oxetan-3-yl)-2,3-dihydro-1,4-benzoxazin-7-yl]piperidine-3-carboxamide (CID 164573603) is 1-[(5-methyl-1H-indazol-7-yl)sulfonyl]-N-[4-(oxetan-3-yl)-2,3-dihydro-1,4-benzoxazin-7-yl]piperidine-3-carboxamide.

What is the SMILES notation for 1-[(5-methyl-1H-indazol-7-yl)sulfonyl]-N-[4-(oxetan-3-yl)-2,3-dihydro-1,4-benzoxazin-7-yl]piperidine-3-carboxamide?

The canonical SMILES for 1-[(5-methyl-1H-indazol-7-yl)sulfonyl]-N-[4-(oxetan-3-yl)-2,3-dihydro-1,4-benzoxazin-7-yl]piperidine-3-carboxamide is Cc1cc(S(=O)(=O)N2CCCC(C(=O)Nc3ccc4c(c3)OCCN4C3COC3)C2)c2[nH]ncc2c1.

What is the InChIKey of 1-[(5-methyl-1H-indazol-7-yl)sulfonyl]-N-[4-(oxetan-3-yl)-2,3-dihydro-1,4-benzoxazin-7-yl]piperidine-3-carboxamide?

The InChIKey is JUYRXHNEGGOTQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O5S/c1-16-9-18-12-26-28-24(18)23(10-16)36(32,33)29-6-2-3-17(13-29)25(31)27-19-4-5-21-22(11-19)35-8-7-30(21)20-14-34-15-20/h4-5,9-12,17,20H,2-3,6-8,13-15H2,1H3,(H,26,28)(H,27,31).

What are the key properties of 1-[(5-methyl-1H-indazol-7-yl)sulfonyl]-N-[4-(oxetan-3-yl)-2,3-dihydro-1,4-benzoxazin-7-yl]piperidine-3-carboxamide?

1-[(5-methyl-1H-indazol-7-yl)sulfonyl]-N-[4-(oxetan-3-yl)-2,3-dihydro-1,4-benzoxazin-7-yl]piperidine-3-carboxamide has a molecular weight of 511.60 g/mol, XLogP of 2.51, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(5-methyl-1H-indazol-7-yl)sulfonyl]-N-[4-(oxetan-3-yl)-2,3-dihydro-1,4-benzoxazin-7-yl]piperidine-3-carboxamide is sourced from PubChem (CID 164573603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).