3-methyl-N-(9-oxo-9λ6-thia-1-azaspiro[4.5]decan-9-ylidene)benzotriazole-5-carboxamide

C16H21N5O2S — CID 146114110

IUPAC3-methyl-N-(9-oxo-9λ6-thia-1-azaspiro[4.5]decan-9-ylidene)benzotriazole-5-carboxamide
SMILESCn1nnc2ccc(C(=O)N=S3(=O)CCCC4(CCCN4)C3)cc21
InChIInChI=1S/C16H21N5O2S/c1-21-14-10-12(4-5-13(14)18-20-21)15(22)19-24(23)9-3-7-16(11-24)6-2-8-17-16/h4-5,10,17H,2-3,6-9,11H2,1H3
InChIKeyFKWUGXYMOKIRTE-UHFFFAOYSA-N
MW347.44 g/mol
LogP1.49
Rot. Bonds1

About 3-methyl-N-(9-oxo-9λ6-thia-1-azaspiro[4.5]decan-9-ylidene)benzotriazole-5-carboxamide

3-methyl-N-(9-oxo-9λ6-thia-1-azaspiro[4.5]decan-9-ylidene)benzotriazole-5-carboxamide (PubChem CID 146114110) has the molecular formula C16H21N5O2S and a molecular weight of 347.44 g/mol. Its IUPAC name is 3-methyl-N-(9-oxo-9λ6-thia-1-azaspiro[4.5]decan-9-ylidene)benzotriazole-5-carboxamide.

Molecular Properties

Compound Name3-methyl-N-(9-oxo-9λ6-thia-1-azaspiro[4.5]decan-9-ylidene)benzotriazole-5-carboxamide
PubChem CID146114110
Molecular FormulaC16H21N5O2S
Molecular Weight347.44 g/mol
Exact Mass347.14
IUPAC Name3-methyl-N-(9-oxo-9λ6-thia-1-azaspiro[4.5]decan-9-ylidene)benzotriazole-5-carboxamide
SMILESCn1nnc2ccc(C(=O)N=S3(=O)CCCC4(CCCN4)C3)cc21
InChIInChI=1S/C16H21N5O2S/c1-21-14-10-12(4-5-13(14)18-20-21)15(22)19-24(23)9-3-7-16(11-24)6-2-8-17-16/h4-5,10,17H,2-3,6-9,11H2,1H3
InChIKeyFKWUGXYMOKIRTE-UHFFFAOYSA-N
XLogP1.49
TPSA89.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-(9-oxo-9λ6-thia-1-azaspiro[4.5]decan-9-ylidene)benzotriazole-5-carboxamide?
The IUPAC name of 3-methyl-N-(9-oxo-9λ6-thia-1-azaspiro[4.5]decan-9-ylidene)benzotriazole-5-carboxamide (CID 146114110) is 3-methyl-N-(9-oxo-9λ6-thia-1-azaspiro[4.5]decan-9-ylidene)benzotriazole-5-carboxamide.
What is the SMILES notation for 3-methyl-N-(9-oxo-9λ6-thia-1-azaspiro[4.5]decan-9-ylidene)benzotriazole-5-carboxamide?
The canonical SMILES for 3-methyl-N-(9-oxo-9λ6-thia-1-azaspiro[4.5]decan-9-ylidene)benzotriazole-5-carboxamide is Cn1nnc2ccc(C(=O)N=S3(=O)CCCC4(CCCN4)C3)cc21.
What is the InChIKey of 3-methyl-N-(9-oxo-9λ6-thia-1-azaspiro[4.5]decan-9-ylidene)benzotriazole-5-carboxamide?
The InChIKey is FKWUGXYMOKIRTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O2S/c1-21-14-10-12(4-5-13(14)18-20-21)15(22)19-24(23)9-3-7-16(11-24)6-2-8-17-16/h4-5,10,17H,2-3,6-9,11H2,1H3.
What are the key properties of 3-methyl-N-(9-oxo-9λ6-thia-1-azaspiro[4.5]decan-9-ylidene)benzotriazole-5-carboxamide?
3-methyl-N-(9-oxo-9λ6-thia-1-azaspiro[4.5]decan-9-ylidene)benzotriazole-5-carboxamide has a molecular weight of 347.44 g/mol, XLogP of 1.49, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-(9-oxo-9λ6-thia-1-azaspiro[4.5]decan-9-ylidene)benzotriazole-5-carboxamide is sourced from PubChem (CID 146114110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).