(5R)-9-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one

C12H17N5O3S — CID 95708785

IUPAC(5R)-9-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one
SMILESCc1nc(SCC(=O)N2CCC[C@@]3(CNC(=O)O3)C2)n[nH]1
InChIInChI=1S/C12H17N5O3S/c1-8-14-10(16-15-8)21-5-9(18)17-4-2-3-12(7-17)6-13-11(19)20-12/h2-7H2,1H3,(H,13,19)(H,14,15,16)/t12-/m1/s1
InChIKeyNOQVQDKGPFHXDG-GFCCVEGCSA-N
MW311.37 g/mol
LogP0.31
Rot. Bonds3

About (5R)-9-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one

(5R)-9-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one (PubChem CID 95708785) has the molecular formula C12H17N5O3S and a molecular weight of 311.37 g/mol. Its IUPAC name is (5R)-9-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name(5R)-9-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one
PubChem CID95708785
Molecular FormulaC12H17N5O3S
Molecular Weight311.37 g/mol
Exact Mass311.11
IUPAC Name(5R)-9-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one
SMILESCc1nc(SCC(=O)N2CCC[C@@]3(CNC(=O)O3)C2)n[nH]1
InChIInChI=1S/C12H17N5O3S/c1-8-14-10(16-15-8)21-5-9(18)17-4-2-3-12(7-17)6-13-11(19)20-12/h2-7H2,1H3,(H,13,19)(H,14,15,16)/t12-/m1/s1
InChIKeyNOQVQDKGPFHXDG-GFCCVEGCSA-N
XLogP0.31
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.37
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5R)-9-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one?
The IUPAC name of (5R)-9-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one (CID 95708785) is (5R)-9-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for (5R)-9-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one?
The canonical SMILES for (5R)-9-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one is Cc1nc(SCC(=O)N2CCC[C@@]3(CNC(=O)O3)C2)n[nH]1.
What is the InChIKey of (5R)-9-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one?
The InChIKey is NOQVQDKGPFHXDG-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H17N5O3S/c1-8-14-10(16-15-8)21-5-9(18)17-4-2-3-12(7-17)6-13-11(19)20-12/h2-7H2,1H3,(H,13,19)(H,14,15,16)/t12-/m1/s1.
What are the key properties of (5R)-9-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one?
(5R)-9-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one has a molecular weight of 311.37 g/mol, XLogP of 0.31, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-9-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 95708785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).