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

C18H28N4O2S — CID 70733840

IUPAC2-(3-methylbutyl)-8-(4-methylthiadiazole-5-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
SMILESCc1nnsc1C(=O)N1CCCC2(CCC(=O)N(CCC(C)C)C2)C1
InChIInChI=1S/C18H28N4O2S/c1-13(2)6-10-21-11-18(8-5-15(21)23)7-4-9-22(12-18)17(24)16-14(3)19-20-25-16/h13H,4-12H2,1-3H3
InChIKeyPUTVRKPYRGONAY-UHFFFAOYSA-N
MW364.52 g/mol
LogP2.74
Rot. Bonds4

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

2-(3-methylbutyl)-8-(4-methylthiadiazole-5-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one (PubChem CID 70733840) has the molecular formula C18H28N4O2S and a molecular weight of 364.52 g/mol. Its IUPAC name is 2-(3-methylbutyl)-8-(4-methylthiadiazole-5-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name2-(3-methylbutyl)-8-(4-methylthiadiazole-5-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
PubChem CID70733840
Molecular FormulaC18H28N4O2S
Molecular Weight364.52 g/mol
Exact Mass364.19
IUPAC Name2-(3-methylbutyl)-8-(4-methylthiadiazole-5-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
SMILESCc1nnsc1C(=O)N1CCCC2(CCC(=O)N(CCC(C)C)C2)C1
InChIInChI=1S/C18H28N4O2S/c1-13(2)6-10-21-11-18(8-5-15(21)23)7-4-9-22(12-18)17(24)16-14(3)19-20-25-16/h13H,4-12H2,1-3H3
InChIKeyPUTVRKPYRGONAY-UHFFFAOYSA-N
XLogP2.74
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.52
LogP ≤ 52.74
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
N-{[1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)piperidin-4-yl]methyl}adamantane-1-carboxamide
CID 49689816
[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
(4-Methyl-1,2,3-thiadiazol-5-yl)(4-methylpiperidin-1-yl)methanone
CID 7576692
[(3R,5S)-3,5-dimethylpiperidin-1-yl]-(4-methylthiadiazol-5-yl)methanone
CID 7576694

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbutyl)-8-(4-methylthiadiazole-5-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 2-(3-methylbutyl)-8-(4-methylthiadiazole-5-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one (CID 70733840) is 2-(3-methylbutyl)-8-(4-methylthiadiazole-5-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 2-(3-methylbutyl)-8-(4-methylthiadiazole-5-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 2-(3-methylbutyl)-8-(4-methylthiadiazole-5-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one is Cc1nnsc1C(=O)N1CCCC2(CCC(=O)N(CCC(C)C)C2)C1.
What is the InChIKey of 2-(3-methylbutyl)-8-(4-methylthiadiazole-5-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one?
The InChIKey is PUTVRKPYRGONAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O2S/c1-13(2)6-10-21-11-18(8-5-15(21)23)7-4-9-22(12-18)17(24)16-14(3)19-20-25-16/h13H,4-12H2,1-3H3.
What are the key properties of 2-(3-methylbutyl)-8-(4-methylthiadiazole-5-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one?
2-(3-methylbutyl)-8-(4-methylthiadiazole-5-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one has a molecular weight of 364.52 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbutyl)-8-(4-methylthiadiazole-5-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 70733840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).