1'-methyl-1-[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]spiro[4H-3,1-benzoxazine-2,3'-indole]-2'-one

C20H17N5O3S — CID 16584761

IUPAC1'-methyl-1-[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]spiro[4H-3,1-benzoxazine-2,3'-indole]-2'-one
SMILESCN1C(=O)C2(OCc3ccccc3N2C(=O)CSc2ncn[nH]2)c2ccccc21
InChIInChI=1S/C20H17N5O3S/c1-24-16-9-5-3-7-14(16)20(18(24)27)25(15-8-4-2-6-13(15)10-28-20)17(26)11-29-19-21-12-22-23-19/h2-9,12H,10-11H2,1H3,(H,21,22,23)
InChIKeyMSPFWLHZZGNWJA-UHFFFAOYSA-N
MW407.46 g/mol
LogP2.29
Rot. Bonds3

About 1'-methyl-1-[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]spiro[4H-3,1-benzoxazine-2,3'-indole]-2'-one

1'-methyl-1-[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]spiro[4H-3,1-benzoxazine-2,3'-indole]-2'-one (PubChem CID 16584761) has the molecular formula C20H17N5O3S and a molecular weight of 407.46 g/mol. Its IUPAC name is 1'-methyl-1-[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]spiro[4H-3,1-benzoxazine-2,3'-indole]-2'-one.

Molecular Properties

Compound Name1'-methyl-1-[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]spiro[4H-3,1-benzoxazine-2,3'-indole]-2'-one
PubChem CID16584761
Molecular FormulaC20H17N5O3S
Molecular Weight407.46 g/mol
Exact Mass407.11
IUPAC Name1'-methyl-1-[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]spiro[4H-3,1-benzoxazine-2,3'-indole]-2'-one
SMILESCN1C(=O)C2(OCc3ccccc3N2C(=O)CSc2ncn[nH]2)c2ccccc21
InChIInChI=1S/C20H17N5O3S/c1-24-16-9-5-3-7-14(16)20(18(24)27)25(15-8-4-2-6-13(15)10-28-20)17(26)11-29-19-21-12-22-23-19/h2-9,12H,10-11H2,1H3,(H,21,22,23)
InChIKeyMSPFWLHZZGNWJA-UHFFFAOYSA-N
XLogP2.29
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.46
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1'-methyl-1-[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]spiro[4H-3,1-benzoxazine-2,3'-indole]-2'-one?
The IUPAC name of 1'-methyl-1-[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]spiro[4H-3,1-benzoxazine-2,3'-indole]-2'-one (CID 16584761) is 1'-methyl-1-[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]spiro[4H-3,1-benzoxazine-2,3'-indole]-2'-one.
What is the SMILES notation for 1'-methyl-1-[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]spiro[4H-3,1-benzoxazine-2,3'-indole]-2'-one?
The canonical SMILES for 1'-methyl-1-[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]spiro[4H-3,1-benzoxazine-2,3'-indole]-2'-one is CN1C(=O)C2(OCc3ccccc3N2C(=O)CSc2ncn[nH]2)c2ccccc21.
What is the InChIKey of 1'-methyl-1-[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]spiro[4H-3,1-benzoxazine-2,3'-indole]-2'-one?
The InChIKey is MSPFWLHZZGNWJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O3S/c1-24-16-9-5-3-7-14(16)20(18(24)27)25(15-8-4-2-6-13(15)10-28-20)17(26)11-29-19-21-12-22-23-19/h2-9,12H,10-11H2,1H3,(H,21,22,23).
What are the key properties of 1'-methyl-1-[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]spiro[4H-3,1-benzoxazine-2,3'-indole]-2'-one?
1'-methyl-1-[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]spiro[4H-3,1-benzoxazine-2,3'-indole]-2'-one has a molecular weight of 407.46 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-methyl-1-[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]spiro[4H-3,1-benzoxazine-2,3'-indole]-2'-one is sourced from PubChem (CID 16584761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).