1-methyl-4-propan-2-yl-9-(thiadiazole-4-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one

C15H23N5O2S — CID 97495701

IUPAC1-methyl-4-propan-2-yl-9-(thiadiazole-4-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one
SMILESCC(C)N1CCN(C)C2(CCN(C(=O)c3csnn3)CC2)C1=O
InChIInChI=1S/C15H23N5O2S/c1-11(2)20-9-8-18(3)15(14(20)22)4-6-19(7-5-15)13(21)12-10-23-17-16-12/h10-11H,4-9H2,1-3H3
InChIKeyJIYAXDWXLFOIJY-UHFFFAOYSA-N
MW337.45 g/mol
LogP0.70
Rot. Bonds2

About 1-methyl-4-propan-2-yl-9-(thiadiazole-4-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one

1-methyl-4-propan-2-yl-9-(thiadiazole-4-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one (PubChem CID 97495701) has the molecular formula C15H23N5O2S and a molecular weight of 337.45 g/mol. Its IUPAC name is 1-methyl-4-propan-2-yl-9-(thiadiazole-4-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one.

Molecular Properties

Compound Name1-methyl-4-propan-2-yl-9-(thiadiazole-4-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one
PubChem CID97495701
Molecular FormulaC15H23N5O2S
Molecular Weight337.45 g/mol
Exact Mass337.16
IUPAC Name1-methyl-4-propan-2-yl-9-(thiadiazole-4-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one
SMILESCC(C)N1CCN(C)C2(CCN(C(=O)c3csnn3)CC2)C1=O
InChIInChI=1S/C15H23N5O2S/c1-11(2)20-9-8-18(3)15(14(20)22)4-6-19(7-5-15)13(21)12-10-23-17-16-12/h10-11H,4-9H2,1-3H3
InChIKeyJIYAXDWXLFOIJY-UHFFFAOYSA-N
XLogP0.70
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.45
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-propan-2-yl-9-(thiadiazole-4-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one?
The IUPAC name of 1-methyl-4-propan-2-yl-9-(thiadiazole-4-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one (CID 97495701) is 1-methyl-4-propan-2-yl-9-(thiadiazole-4-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one.
What is the SMILES notation for 1-methyl-4-propan-2-yl-9-(thiadiazole-4-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one?
The canonical SMILES for 1-methyl-4-propan-2-yl-9-(thiadiazole-4-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one is CC(C)N1CCN(C)C2(CCN(C(=O)c3csnn3)CC2)C1=O.
What is the InChIKey of 1-methyl-4-propan-2-yl-9-(thiadiazole-4-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one?
The InChIKey is JIYAXDWXLFOIJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N5O2S/c1-11(2)20-9-8-18(3)15(14(20)22)4-6-19(7-5-15)13(21)12-10-23-17-16-12/h10-11H,4-9H2,1-3H3.
What are the key properties of 1-methyl-4-propan-2-yl-9-(thiadiazole-4-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one?
1-methyl-4-propan-2-yl-9-(thiadiazole-4-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one has a molecular weight of 337.45 g/mol, XLogP of 0.70, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-propan-2-yl-9-(thiadiazole-4-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one is sourced from PubChem (CID 97495701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).