(2S)-1-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-1'-methylspiro[4H-3,1-benzoxazine-2,3'-indole]-2'-one

C20H17N5O3S2 — CID 41387406

IUPAC(2S)-1-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-1'-methylspiro[4H-3,1-benzoxazine-2,3'-indole]-2'-one
SMILESCN1C(=O)[C@@]2(OCc3ccccc3N2C(=O)CSc2nnc(N)s2)c2ccccc21
InChIInChI=1S/C20H17N5O3S2/c1-24-15-9-5-3-7-13(15)20(17(24)27)25(14-8-4-2-6-12(14)10-28-20)16(26)11-29-19-23-22-18(21)30-19/h2-9H,10-11H2,1H3,(H2,21,22)/t20-/m0/s1
InChIKeyLEXSMXLYFLMXAM-FQEVSTJZSA-N
MW439.52 g/mol
LogP2.61
Rot. Bonds3

About (2S)-1-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-1'-methylspiro[4H-3,1-benzoxazine-2,3'-indole]-2'-one

(2S)-1-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-1'-methylspiro[4H-3,1-benzoxazine-2,3'-indole]-2'-one (PubChem CID 41387406) has the molecular formula C20H17N5O3S2 and a molecular weight of 439.52 g/mol. Its IUPAC name is (2S)-1-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-1'-methylspiro[4H-3,1-benzoxazine-2,3'-indole]-2'-one.

Molecular Properties

Compound Name(2S)-1-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-1'-methylspiro[4H-3,1-benzoxazine-2,3'-indole]-2'-one
PubChem CID41387406
Molecular FormulaC20H17N5O3S2
Molecular Weight439.52 g/mol
Exact Mass439.08
IUPAC Name(2S)-1-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-1'-methylspiro[4H-3,1-benzoxazine-2,3'-indole]-2'-one
SMILESCN1C(=O)[C@@]2(OCc3ccccc3N2C(=O)CSc2nnc(N)s2)c2ccccc21
InChIInChI=1S/C20H17N5O3S2/c1-24-15-9-5-3-7-13(15)20(17(24)27)25(14-8-4-2-6-12(14)10-28-20)16(26)11-29-19-23-22-18(21)30-19/h2-9H,10-11H2,1H3,(H2,21,22)/t20-/m0/s1
InChIKeyLEXSMXLYFLMXAM-FQEVSTJZSA-N
XLogP2.61
TPSA101.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-1'-methylspiro[4H-3,1-benzoxazine-2,3'-indole]-2'-one?
The IUPAC name of (2S)-1-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-1'-methylspiro[4H-3,1-benzoxazine-2,3'-indole]-2'-one (CID 41387406) is (2S)-1-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-1'-methylspiro[4H-3,1-benzoxazine-2,3'-indole]-2'-one.
What is the SMILES notation for (2S)-1-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-1'-methylspiro[4H-3,1-benzoxazine-2,3'-indole]-2'-one?
The canonical SMILES for (2S)-1-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-1'-methylspiro[4H-3,1-benzoxazine-2,3'-indole]-2'-one is CN1C(=O)[C@@]2(OCc3ccccc3N2C(=O)CSc2nnc(N)s2)c2ccccc21.
What is the InChIKey of (2S)-1-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-1'-methylspiro[4H-3,1-benzoxazine-2,3'-indole]-2'-one?
The InChIKey is LEXSMXLYFLMXAM-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H17N5O3S2/c1-24-15-9-5-3-7-13(15)20(17(24)27)25(14-8-4-2-6-12(14)10-28-20)16(26)11-29-19-23-22-18(21)30-19/h2-9H,10-11H2,1H3,(H2,21,22)/t20-/m0/s1.
What are the key properties of (2S)-1-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-1'-methylspiro[4H-3,1-benzoxazine-2,3'-indole]-2'-one?
(2S)-1-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-1'-methylspiro[4H-3,1-benzoxazine-2,3'-indole]-2'-one has a molecular weight of 439.52 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-1'-methylspiro[4H-3,1-benzoxazine-2,3'-indole]-2'-one is sourced from PubChem (CID 41387406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).