formic acid;[2-[(2-methylpyrimidin-4-yl)methyl]-6-oxa-2,9-diazaspiro[4.5]decan-9-yl]-(4-methyl-1,2,5-thiadiazol-3-yl)methanone

C18H24N6O4S — CID 154922003

IUPACformic acid;[2-[(2-methylpyrimidin-4-yl)methyl]-6-oxa-2,9-diazaspiro[4.5]decan-9-yl]-(4-methyl-1,2,5-thiadiazol-3-yl)methanone
SMILESCc1nccc(CN2CCC3(C2)CN(C(=O)c2nsnc2C)CCO3)n1.O=CO
InChIInChI=1S/C17H22N6O2S.CH2O2/c1-12-15(21-26-20-12)16(24)23-7-8-25-17(11-23)4-6-22(10-17)9-14-3-5-18-13(2)19-14;2-1-3/h3,5H,4,6-11H2,1-2H3;1H,(H,2,3)
InChIKeyFBICCGKPTZFFCY-UHFFFAOYSA-N
MW420.50 g/mol
LogP0.76
Rot. Bonds3

About formic acid;[2-[(2-methylpyrimidin-4-yl)methyl]-6-oxa-2,9-diazaspiro[4.5]decan-9-yl]-(4-methyl-1,2,5-thiadiazol-3-yl)methanone

formic acid;[2-[(2-methylpyrimidin-4-yl)methyl]-6-oxa-2,9-diazaspiro[4.5]decan-9-yl]-(4-methyl-1,2,5-thiadiazol-3-yl)methanone (PubChem CID 154922003) has the molecular formula C18H24N6O4S and a molecular weight of 420.50 g/mol. Its IUPAC name is formic acid;[2-[(2-methylpyrimidin-4-yl)methyl]-6-oxa-2,9-diazaspiro[4.5]decan-9-yl]-(4-methyl-1,2,5-thiadiazol-3-yl)methanone.

Molecular Properties

Compound Nameformic acid;[2-[(2-methylpyrimidin-4-yl)methyl]-6-oxa-2,9-diazaspiro[4.5]decan-9-yl]-(4-methyl-1,2,5-thiadiazol-3-yl)methanone
PubChem CID154922003
Molecular FormulaC18H24N6O4S
Molecular Weight420.50 g/mol
Exact Mass420.16
IUPAC Nameformic acid;[2-[(2-methylpyrimidin-4-yl)methyl]-6-oxa-2,9-diazaspiro[4.5]decan-9-yl]-(4-methyl-1,2,5-thiadiazol-3-yl)methanone
SMILESCc1nccc(CN2CCC3(C2)CN(C(=O)c2nsnc2C)CCO3)n1.O=CO
InChIInChI=1S/C17H22N6O2S.CH2O2/c1-12-15(21-26-20-12)16(24)23-7-8-25-17(11-23)4-6-22(10-17)9-14-3-5-18-13(2)19-14;2-1-3/h3,5H,4,6-11H2,1-2H3;1H,(H,2,3)
InChIKeyFBICCGKPTZFFCY-UHFFFAOYSA-N
XLogP0.76
TPSA121.64 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.50
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of formic acid;[2-[(2-methylpyrimidin-4-yl)methyl]-6-oxa-2,9-diazaspiro[4.5]decan-9-yl]-(4-methyl-1,2,5-thiadiazol-3-yl)methanone?
The IUPAC name of formic acid;[2-[(2-methylpyrimidin-4-yl)methyl]-6-oxa-2,9-diazaspiro[4.5]decan-9-yl]-(4-methyl-1,2,5-thiadiazol-3-yl)methanone (CID 154922003) is formic acid;[2-[(2-methylpyrimidin-4-yl)methyl]-6-oxa-2,9-diazaspiro[4.5]decan-9-yl]-(4-methyl-1,2,5-thiadiazol-3-yl)methanone.
What is the SMILES notation for formic acid;[2-[(2-methylpyrimidin-4-yl)methyl]-6-oxa-2,9-diazaspiro[4.5]decan-9-yl]-(4-methyl-1,2,5-thiadiazol-3-yl)methanone?
The canonical SMILES for formic acid;[2-[(2-methylpyrimidin-4-yl)methyl]-6-oxa-2,9-diazaspiro[4.5]decan-9-yl]-(4-methyl-1,2,5-thiadiazol-3-yl)methanone is Cc1nccc(CN2CCC3(C2)CN(C(=O)c2nsnc2C)CCO3)n1.O=CO.
What is the InChIKey of formic acid;[2-[(2-methylpyrimidin-4-yl)methyl]-6-oxa-2,9-diazaspiro[4.5]decan-9-yl]-(4-methyl-1,2,5-thiadiazol-3-yl)methanone?
The InChIKey is FBICCGKPTZFFCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6O2S.CH2O2/c1-12-15(21-26-20-12)16(24)23-7-8-25-17(11-23)4-6-22(10-17)9-14-3-5-18-13(2)19-14;2-1-3/h3,5H,4,6-11H2,1-2H3;1H,(H,2,3).
What are the key properties of formic acid;[2-[(2-methylpyrimidin-4-yl)methyl]-6-oxa-2,9-diazaspiro[4.5]decan-9-yl]-(4-methyl-1,2,5-thiadiazol-3-yl)methanone?
formic acid;[2-[(2-methylpyrimidin-4-yl)methyl]-6-oxa-2,9-diazaspiro[4.5]decan-9-yl]-(4-methyl-1,2,5-thiadiazol-3-yl)methanone has a molecular weight of 420.50 g/mol, XLogP of 0.76, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;[2-[(2-methylpyrimidin-4-yl)methyl]-6-oxa-2,9-diazaspiro[4.5]decan-9-yl]-(4-methyl-1,2,5-thiadiazol-3-yl)methanone is sourced from PubChem (CID 154922003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).