2-[5-[2-(4-oxospiro[3H-1,3-benzoxazine-2,4'-piperidine]-1'-yl)-1,3-thiazol-5-yl]tetrazol-2-yl]acetic acid

C18H17N7O4S — CID 58564277

IUPAC2-[5-[2-(4-oxospiro[3H-1,3-benzoxazine-2,4'-piperidine]-1'-yl)-1,3-thiazol-5-yl]tetrazol-2-yl]acetic acid
SMILESO=C(O)Cn1nnc(-c2cnc(N3CCC4(CC3)NC(=O)c3ccccc3O4)s2)n1
InChIInChI=1S/C18H17N7O4S/c26-14(27)10-25-22-15(21-23-25)13-9-19-17(30-13)24-7-5-18(6-8-24)20-16(28)11-3-1-2-4-12(11)29-18/h1-4,9H,5-8,10H2,(H,20,28)(H,26,27)
InChIKeyZWSJMIXLKNUYHN-UHFFFAOYSA-N
MW427.45 g/mol
LogP1.00
Rot. Bonds4

About 2-[5-[2-(4-oxospiro[3H-1,3-benzoxazine-2,4'-piperidine]-1'-yl)-1,3-thiazol-5-yl]tetrazol-2-yl]acetic acid

2-[5-[2-(4-oxospiro[3H-1,3-benzoxazine-2,4'-piperidine]-1'-yl)-1,3-thiazol-5-yl]tetrazol-2-yl]acetic acid (PubChem CID 58564277) has the molecular formula C18H17N7O4S and a molecular weight of 427.45 g/mol. Its IUPAC name is 2-[5-[2-(4-oxospiro[3H-1,3-benzoxazine-2,4'-piperidine]-1'-yl)-1,3-thiazol-5-yl]tetrazol-2-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[2-(4-oxospiro[3H-1,3-benzoxazine-2,4'-piperidine]-1'-yl)-1,3-thiazol-5-yl]tetrazol-2-yl]acetic acid
PubChem CID58564277
Molecular FormulaC18H17N7O4S
Molecular Weight427.45 g/mol
Exact Mass427.11
IUPAC Name2-[5-[2-(4-oxospiro[3H-1,3-benzoxazine-2,4'-piperidine]-1'-yl)-1,3-thiazol-5-yl]tetrazol-2-yl]acetic acid
SMILESO=C(O)Cn1nnc(-c2cnc(N3CCC4(CC3)NC(=O)c3ccccc3O4)s2)n1
InChIInChI=1S/C18H17N7O4S/c26-14(27)10-25-22-15(21-23-25)13-9-19-17(30-13)24-7-5-18(6-8-24)20-16(28)11-3-1-2-4-12(11)29-18/h1-4,9H,5-8,10H2,(H,20,28)(H,26,27)
InChIKeyZWSJMIXLKNUYHN-UHFFFAOYSA-N
XLogP1.00
TPSA135.36 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.45
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-(4-oxospiro[3H-1,3-benzoxazine-2,4'-piperidine]-1'-yl)-1,3-thiazol-5-yl]tetrazol-2-yl]acetic acid?
The IUPAC name of 2-[5-[2-(4-oxospiro[3H-1,3-benzoxazine-2,4'-piperidine]-1'-yl)-1,3-thiazol-5-yl]tetrazol-2-yl]acetic acid (CID 58564277) is 2-[5-[2-(4-oxospiro[3H-1,3-benzoxazine-2,4'-piperidine]-1'-yl)-1,3-thiazol-5-yl]tetrazol-2-yl]acetic acid.
What is the SMILES notation for 2-[5-[2-(4-oxospiro[3H-1,3-benzoxazine-2,4'-piperidine]-1'-yl)-1,3-thiazol-5-yl]tetrazol-2-yl]acetic acid?
The canonical SMILES for 2-[5-[2-(4-oxospiro[3H-1,3-benzoxazine-2,4'-piperidine]-1'-yl)-1,3-thiazol-5-yl]tetrazol-2-yl]acetic acid is O=C(O)Cn1nnc(-c2cnc(N3CCC4(CC3)NC(=O)c3ccccc3O4)s2)n1.
What is the InChIKey of 2-[5-[2-(4-oxospiro[3H-1,3-benzoxazine-2,4'-piperidine]-1'-yl)-1,3-thiazol-5-yl]tetrazol-2-yl]acetic acid?
The InChIKey is ZWSJMIXLKNUYHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N7O4S/c26-14(27)10-25-22-15(21-23-25)13-9-19-17(30-13)24-7-5-18(6-8-24)20-16(28)11-3-1-2-4-12(11)29-18/h1-4,9H,5-8,10H2,(H,20,28)(H,26,27).
What are the key properties of 2-[5-[2-(4-oxospiro[3H-1,3-benzoxazine-2,4'-piperidine]-1'-yl)-1,3-thiazol-5-yl]tetrazol-2-yl]acetic acid?
2-[5-[2-(4-oxospiro[3H-1,3-benzoxazine-2,4'-piperidine]-1'-yl)-1,3-thiazol-5-yl]tetrazol-2-yl]acetic acid has a molecular weight of 427.45 g/mol, XLogP of 1.00, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-(4-oxospiro[3H-1,3-benzoxazine-2,4'-piperidine]-1'-yl)-1,3-thiazol-5-yl]tetrazol-2-yl]acetic acid is sourced from PubChem (CID 58564277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).