tert-butyl 4-[1-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonyl]indazol-3-yl]piperazine-1-carboxylate

C25H31N5O5S — CID 59259382

IUPACtert-butyl 4-[1-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonyl]indazol-3-yl]piperazine-1-carboxylate
SMILESCN1CCOc2cc(S(=O)(=O)n3nc(N4CCN(C(=O)OC(C)(C)C)CC4)c4ccccc43)ccc21
InChIInChI=1S/C25H31N5O5S/c1-25(2,3)35-24(31)29-13-11-28(12-14-29)23-19-7-5-6-8-20(19)30(26-23)36(32,33)18-9-10-21-22(17-18)34-16-15-27(21)4/h5-10,17H,11-16H2,1-4H3
InChIKeyKVFOHXIAHBNTBV-UHFFFAOYSA-N
MW513.62 g/mol
LogP3.16
Rot. Bonds3

About tert-butyl 4-[1-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonyl]indazol-3-yl]piperazine-1-carboxylate

tert-butyl 4-[1-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonyl]indazol-3-yl]piperazine-1-carboxylate (PubChem CID 59259382) has the molecular formula C25H31N5O5S and a molecular weight of 513.62 g/mol. Its IUPAC name is tert-butyl 4-[1-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonyl]indazol-3-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonyl]indazol-3-yl]piperazine-1-carboxylate
PubChem CID59259382
Molecular FormulaC25H31N5O5S
Molecular Weight513.62 g/mol
Exact Mass513.20
IUPAC Nametert-butyl 4-[1-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonyl]indazol-3-yl]piperazine-1-carboxylate
SMILESCN1CCOc2cc(S(=O)(=O)n3nc(N4CCN(C(=O)OC(C)(C)C)CC4)c4ccccc43)ccc21
InChIInChI=1S/C25H31N5O5S/c1-25(2,3)35-24(31)29-13-11-28(12-14-29)23-19-7-5-6-8-20(19)30(26-23)36(32,33)18-9-10-21-22(17-18)34-16-15-27(21)4/h5-10,17H,11-16H2,1-4H3
InChIKeyKVFOHXIAHBNTBV-UHFFFAOYSA-N
XLogP3.16
TPSA97.21 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.62
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze tert-butyl 4-[1-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonyl]indazol-3-yl]piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonyl]indazol-3-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonyl]indazol-3-yl]piperazine-1-carboxylate (CID 59259382) is tert-butyl 4-[1-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonyl]indazol-3-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonyl]indazol-3-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonyl]indazol-3-yl]piperazine-1-carboxylate is CN1CCOc2cc(S(=O)(=O)n3nc(N4CCN(C(=O)OC(C)(C)C)CC4)c4ccccc43)ccc21.
What is the InChIKey of tert-butyl 4-[1-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonyl]indazol-3-yl]piperazine-1-carboxylate?
The InChIKey is KVFOHXIAHBNTBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O5S/c1-25(2,3)35-24(31)29-13-11-28(12-14-29)23-19-7-5-6-8-20(19)30(26-23)36(32,33)18-9-10-21-22(17-18)34-16-15-27(21)4/h5-10,17H,11-16H2,1-4H3.
What are the key properties of tert-butyl 4-[1-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonyl]indazol-3-yl]piperazine-1-carboxylate?
tert-butyl 4-[1-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonyl]indazol-3-yl]piperazine-1-carboxylate has a molecular weight of 513.62 g/mol, XLogP of 3.16, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonyl]indazol-3-yl]piperazine-1-carboxylate is sourced from PubChem (CID 59259382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).