2-butyl-8-(4-methylthiadiazole-5-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one

C17H26N4O2S — CID 70786956

IUPAC2-butyl-8-(4-methylthiadiazole-5-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
SMILESCCCCN1CC2(CCCN(C(=O)c3snnc3C)C2)CCC1=O
InChIInChI=1S/C17H26N4O2S/c1-3-4-9-20-11-17(8-6-14(20)22)7-5-10-21(12-17)16(23)15-13(2)18-19-24-15/h3-12H2,1-2H3
InChIKeyMARBYVCBSQBGLU-UHFFFAOYSA-N
MW350.49 g/mol
LogP2.49
Rot. Bonds4

About 2-butyl-8-(4-methylthiadiazole-5-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one

2-butyl-8-(4-methylthiadiazole-5-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one (PubChem CID 70786956) has the molecular formula C17H26N4O2S and a molecular weight of 350.49 g/mol. Its IUPAC name is 2-butyl-8-(4-methylthiadiazole-5-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name2-butyl-8-(4-methylthiadiazole-5-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
PubChem CID70786956
Molecular FormulaC17H26N4O2S
Molecular Weight350.49 g/mol
Exact Mass350.18
IUPAC Name2-butyl-8-(4-methylthiadiazole-5-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
SMILESCCCCN1CC2(CCCN(C(=O)c3snnc3C)C2)CCC1=O
InChIInChI=1S/C17H26N4O2S/c1-3-4-9-20-11-17(8-6-14(20)22)7-5-10-21(12-17)16(23)15-13(2)18-19-24-15/h3-12H2,1-2H3
InChIKeyMARBYVCBSQBGLU-UHFFFAOYSA-N
XLogP2.49
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.49
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-Ethyl-4-(3-{1-[(4-methyl-1,2,3-thiadiazol-5-yl)carbonyl]-4-piperidinyl}propanoyl)piperazine
CID 31015603
[(4aR,8aR)-6-(3-methylbutyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-(4-methylthiadiazol-5-yl)methanone
CID 42378253
[4-[(2,4-Dimethylpiperazin-1-yl)methyl]piperidin-1-yl]-(4-methylthiadiazol-5-yl)methanone
CID 71784737
8-[(4-Ethyl-1,2,3-thiadiazol-5-yl)carbonyl]-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 72878389
(4-{[(S)-2-methyl-4-methyl-1-piperazinyl]methyl}-1-piperidyl)(4-methyl-1,2,3-thiadiazol-5-yl)methanone
CID 97039596
(4-Ethylpiperidin-1-yl)-(4-methylthiadiazol-5-yl)methanone
CID 91420793
N-(cyclohexylmethyl)-4-methyl-N-pentanoylthiadiazole-5-carboxamide
CID 150726966
N-(cyclohexylmethyl)-4-methyl-N-propanoylthiadiazole-5-carboxamide
CID 152571746
N-(cyclohexanecarbonyl)-N-(cyclohexylmethyl)-4-methylthiadiazole-5-carboxamide
CID 161907478
[(3R,5S)-3,5-dimethylpiperidin-1-yl]-(4-methylthiadiazol-5-yl)methanone
CID 7576694
[(3S,5S)-3,5-dimethylpiperidin-1-yl]-(4-methylthiadiazol-5-yl)methanone
CID 7576695
[(3R,5R)-3,5-dimethylpiperidin-1-yl]-(4-methylthiadiazol-5-yl)methanone
CID 7576696

Frequently Asked Questions

What is the IUPAC name of 2-butyl-8-(4-methylthiadiazole-5-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 2-butyl-8-(4-methylthiadiazole-5-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one (CID 70786956) is 2-butyl-8-(4-methylthiadiazole-5-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 2-butyl-8-(4-methylthiadiazole-5-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 2-butyl-8-(4-methylthiadiazole-5-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one is CCCCN1CC2(CCCN(C(=O)c3snnc3C)C2)CCC1=O.
What is the InChIKey of 2-butyl-8-(4-methylthiadiazole-5-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one?
The InChIKey is MARBYVCBSQBGLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O2S/c1-3-4-9-20-11-17(8-6-14(20)22)7-5-10-21(12-17)16(23)15-13(2)18-19-24-15/h3-12H2,1-2H3.
What are the key properties of 2-butyl-8-(4-methylthiadiazole-5-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one?
2-butyl-8-(4-methylthiadiazole-5-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one has a molecular weight of 350.49 g/mol, XLogP of 2.49, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-8-(4-methylthiadiazole-5-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 70786956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).