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

C22H21N5O3S — CID 16584776

IUPAC1'-propyl-1-[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]spiro[4H-3,1-benzoxazine-2,3'-indole]-2'-one
SMILESCCCN1C(=O)C2(OCc3ccccc3N2C(=O)CSc2ncn[nH]2)c2ccccc21
InChIInChI=1S/C22H21N5O3S/c1-2-11-26-18-10-6-4-8-16(18)22(20(26)29)27(17-9-5-3-7-15(17)12-30-22)19(28)13-31-21-23-14-24-25-21/h3-10,14H,2,11-13H2,1H3,(H,23,24,25)
InChIKeyLGKDAFPTJTXFOC-UHFFFAOYSA-N
MW435.51 g/mol
LogP3.07
Rot. Bonds5

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

1'-propyl-1-[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]spiro[4H-3,1-benzoxazine-2,3'-indole]-2'-one (PubChem CID 16584776) has the molecular formula C22H21N5O3S and a molecular weight of 435.51 g/mol. Its IUPAC name is 1'-propyl-1-[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]spiro[4H-3,1-benzoxazine-2,3'-indole]-2'-one.

Molecular Properties

Compound Name1'-propyl-1-[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]spiro[4H-3,1-benzoxazine-2,3'-indole]-2'-one
PubChem CID16584776
Molecular FormulaC22H21N5O3S
Molecular Weight435.51 g/mol
Exact Mass435.14
IUPAC Name1'-propyl-1-[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]spiro[4H-3,1-benzoxazine-2,3'-indole]-2'-one
SMILESCCCN1C(=O)C2(OCc3ccccc3N2C(=O)CSc2ncn[nH]2)c2ccccc21
InChIInChI=1S/C22H21N5O3S/c1-2-11-26-18-10-6-4-8-16(18)22(20(26)29)27(17-9-5-3-7-15(17)12-30-22)19(28)13-31-21-23-14-24-25-21/h3-10,14H,2,11-13H2,1H3,(H,23,24,25)
InChIKeyLGKDAFPTJTXFOC-UHFFFAOYSA-N
XLogP3.07
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.51
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1'-propyl-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'-propyl-1-[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]spiro[4H-3,1-benzoxazine-2,3'-indole]-2'-one (CID 16584776) is 1'-propyl-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'-propyl-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'-propyl-1-[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]spiro[4H-3,1-benzoxazine-2,3'-indole]-2'-one is CCCN1C(=O)C2(OCc3ccccc3N2C(=O)CSc2ncn[nH]2)c2ccccc21.
What is the InChIKey of 1'-propyl-1-[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]spiro[4H-3,1-benzoxazine-2,3'-indole]-2'-one?
The InChIKey is LGKDAFPTJTXFOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O3S/c1-2-11-26-18-10-6-4-8-16(18)22(20(26)29)27(17-9-5-3-7-15(17)12-30-22)19(28)13-31-21-23-14-24-25-21/h3-10,14H,2,11-13H2,1H3,(H,23,24,25).
What are the key properties of 1'-propyl-1-[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]spiro[4H-3,1-benzoxazine-2,3'-indole]-2'-one?
1'-propyl-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 435.51 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-propyl-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 16584776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).