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

C22H21N5O3S — CID 41387437

IUPAC(2R)-1'-propyl-1-[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]spiro[4H-3,1-benzoxazine-2,3'-indole]-2'-one
SMILESCCCN1C(=O)[C@]2(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)/t22-/m1/s1
InChIKeyLGKDAFPTJTXFOC-JOCHJYFZSA-N
MW435.51 g/mol
LogP3.07
Rot. Bonds5

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

(2R)-1'-propyl-1-[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]spiro[4H-3,1-benzoxazine-2,3'-indole]-2'-one (PubChem CID 41387437) has the molecular formula C22H21N5O3S and a molecular weight of 435.51 g/mol. Its IUPAC name is (2R)-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 Name(2R)-1'-propyl-1-[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]spiro[4H-3,1-benzoxazine-2,3'-indole]-2'-one
PubChem CID41387437
Molecular FormulaC22H21N5O3S
Molecular Weight435.51 g/mol
Exact Mass435.14
IUPAC Name(2R)-1'-propyl-1-[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]spiro[4H-3,1-benzoxazine-2,3'-indole]-2'-one
SMILESCCCN1C(=O)[C@]2(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)/t22-/m1/s1
InChIKeyLGKDAFPTJTXFOC-JOCHJYFZSA-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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Related Compounds

(2S)-1'-ethyl-1-propanoylspiro[4H-3,1-benzoxazine-2,3'-indole]-2'-one
CID 41387422
(2R)-1'-ethyl-1-propanoylspiro[4H-3,1-benzoxazine-2,3'-indole]-2'-one
CID 41387421
1'-ethyl-1-[2-(1-methyltetrazol-5-yl)sulfanylacetyl]spiro[4H-3,1-benzoxazine-2,3'-indole]-2'-one
CID 16584773
1'-methyl-1-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]spiro[4H-3,1-benzoxazine-2,3'-indole]-2'-one
CID 135616375
(2R)-N-ethyl-1'-methyl-2'-oxospiro[4H-3,1-benzoxazine-2,3'-indole]-1-carboxamide
CID 41387391
1-(2-methyl-2,3-dihydroindol-1-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
CID 42890172
(2S)-1-acetyl-1'-methylspiro[4H-3,1-benzoxazine-2,3'-indole]-2'-one
CID 41387372
1-[(4S)-4-(4-chlorophenyl)-2,2,4-trimethyl-3H-quinolin-1-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
CID 1129304
(2S)-1'-ethyl-1-[(E)-3-(furan-2-yl)prop-2-enoyl]spiro[4H-3,1-benzoxazine-2,3'-indole]-2'-one
CID 41387424
1-(2-fluorobenzoyl)-1'-prop-2-enylspiro[4H-3,1-benzoxazine-2,3'-indole]-2'-one
CID 16584781
N-(4-chlorophenyl)-1'-methyl-2'-oxospiro[4H-3,1-benzoxazine-2,3'-indole]-1-carboxamide
CID 16584756
1-(3,5-dimethoxybenzoyl)-1'-methylspiro[4H-3,1-benzoxazine-2,3'-indole]-2'-one
CID 16584750

Frequently Asked Questions

What is the IUPAC name of (2R)-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 (2R)-1'-propyl-1-[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]spiro[4H-3,1-benzoxazine-2,3'-indole]-2'-one (CID 41387437) is (2R)-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 (2R)-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 (2R)-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)[C@]2(OCc3ccccc3N2C(=O)CSc2ncn[nH]2)c2ccccc21.
What is the InChIKey of (2R)-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-JOCHJYFZSA-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)/t22-/m1/s1.
What are the key properties of (2R)-1'-propyl-1-[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]spiro[4H-3,1-benzoxazine-2,3'-indole]-2'-one?
(2R)-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 (2R)-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 41387437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).