tert-butyl 4-[1-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfinyl]indol-3-yl]piperazine-1-carboxylate

C25H28N4O5S — CID 71171102

IUPACtert-butyl 4-[1-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfinyl]indol-3-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cn(S(=O)c3ccc4c(c3)OCC(=O)N4)c3ccccc23)CC1
InChIInChI=1S/C25H28N4O5S/c1-25(2,3)34-24(31)28-12-10-27(11-13-28)21-15-29(20-7-5-4-6-18(20)21)35(32)17-8-9-19-22(14-17)33-16-23(30)26-19/h4-9,14-15H,10-13,16H2,1-3H3,(H,26,30)
InChIKeySIDKBZUDUDJQAH-UHFFFAOYSA-N
MW496.59 g/mol
LogP3.60
Rot. Bonds3

About tert-butyl 4-[1-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfinyl]indol-3-yl]piperazine-1-carboxylate

tert-butyl 4-[1-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfinyl]indol-3-yl]piperazine-1-carboxylate (PubChem CID 71171102) has the molecular formula C25H28N4O5S and a molecular weight of 496.59 g/mol. Its IUPAC name is tert-butyl 4-[1-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfinyl]indol-3-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfinyl]indol-3-yl]piperazine-1-carboxylate
PubChem CID71171102
Molecular FormulaC25H28N4O5S
Molecular Weight496.59 g/mol
Exact Mass496.18
IUPAC Nametert-butyl 4-[1-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfinyl]indol-3-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cn(S(=O)c3ccc4c(c3)OCC(=O)N4)c3ccccc23)CC1
InChIInChI=1S/C25H28N4O5S/c1-25(2,3)34-24(31)28-12-10-27(11-13-28)21-15-29(20-7-5-4-6-18(20)21)35(32)17-8-9-19-22(14-17)33-16-23(30)26-19/h4-9,14-15H,10-13,16H2,1-3H3,(H,26,30)
InChIKeySIDKBZUDUDJQAH-UHFFFAOYSA-N
XLogP3.60
TPSA93.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.59
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfinyl]indol-3-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfinyl]indol-3-yl]piperazine-1-carboxylate (CID 71171102) is tert-butyl 4-[1-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfinyl]indol-3-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfinyl]indol-3-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfinyl]indol-3-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2cn(S(=O)c3ccc4c(c3)OCC(=O)N4)c3ccccc23)CC1.
What is the InChIKey of tert-butyl 4-[1-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfinyl]indol-3-yl]piperazine-1-carboxylate?
The InChIKey is SIDKBZUDUDJQAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O5S/c1-25(2,3)34-24(31)28-12-10-27(11-13-28)21-15-29(20-7-5-4-6-18(20)21)35(32)17-8-9-19-22(14-17)33-16-23(30)26-19/h4-9,14-15H,10-13,16H2,1-3H3,(H,26,30).
What are the key properties of tert-butyl 4-[1-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfinyl]indol-3-yl]piperazine-1-carboxylate?
tert-butyl 4-[1-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfinyl]indol-3-yl]piperazine-1-carboxylate has a molecular weight of 496.59 g/mol, XLogP of 3.60, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfinyl]indol-3-yl]piperazine-1-carboxylate is sourced from PubChem (CID 71171102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).