2-[[(2S)-oxolan-2-yl]methyl]-9-(5-propyl-1,3,4-thiadiazol-2-yl)-2,9-diazaspiro[5.5]undecan-3-one

C19H30N4O2S — CID 97130999

IUPAC2-[[(2S)-oxolan-2-yl]methyl]-9-(5-propyl-1,3,4-thiadiazol-2-yl)-2,9-diazaspiro[5.5]undecan-3-one
SMILESCCCc1nnc(N2CCC3(CCC(=O)N(C[C@@H]4CCCO4)C3)CC2)s1
InChIInChI=1S/C19H30N4O2S/c1-2-4-16-20-21-18(26-16)22-10-8-19(9-11-22)7-6-17(24)23(14-19)13-15-5-3-12-25-15/h15H,2-14H2,1H3/t15-/m0/s1
InChIKeyMBEVCDHUFPBLNO-HNNXBMFYSA-N
MW378.54 g/mol
LogP2.88
Rot. Bonds5

About 2-[[(2S)-oxolan-2-yl]methyl]-9-(5-propyl-1,3,4-thiadiazol-2-yl)-2,9-diazaspiro[5.5]undecan-3-one

2-[[(2S)-oxolan-2-yl]methyl]-9-(5-propyl-1,3,4-thiadiazol-2-yl)-2,9-diazaspiro[5.5]undecan-3-one (PubChem CID 97130999) has the molecular formula C19H30N4O2S and a molecular weight of 378.54 g/mol. Its IUPAC name is 2-[[(2S)-oxolan-2-yl]methyl]-9-(5-propyl-1,3,4-thiadiazol-2-yl)-2,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name2-[[(2S)-oxolan-2-yl]methyl]-9-(5-propyl-1,3,4-thiadiazol-2-yl)-2,9-diazaspiro[5.5]undecan-3-one
PubChem CID97130999
Molecular FormulaC19H30N4O2S
Molecular Weight378.54 g/mol
Exact Mass378.21
IUPAC Name2-[[(2S)-oxolan-2-yl]methyl]-9-(5-propyl-1,3,4-thiadiazol-2-yl)-2,9-diazaspiro[5.5]undecan-3-one
SMILESCCCc1nnc(N2CCC3(CCC(=O)N(C[C@@H]4CCCO4)C3)CC2)s1
InChIInChI=1S/C19H30N4O2S/c1-2-4-16-20-21-18(26-16)22-10-8-19(9-11-22)7-6-17(24)23(14-19)13-15-5-3-12-25-15/h15H,2-14H2,1H3/t15-/m0/s1
InChIKeyMBEVCDHUFPBLNO-HNNXBMFYSA-N
XLogP2.88
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.54
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-cyclopentyl-9-(5-propyl-1,3,4-thiadiazol-2-yl)-2,9-diazaspiro[5.5]undecan-3-one
CID 70773216
9-[3-(dimethylamino)-1,2,4-thiadiazol-5-yl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72885637
2-(3-methoxypropyl)-9-(5-propyl-1,3,4-thiadiazol-2-yl)-2,9-diazaspiro[5.5]undecan-3-one
CID 70765643
9-(3-methylpyrazin-2-yl)-2-[[(2R)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 97139206
2-[2-(1H-imidazol-5-yl)ethyl]-9-(5-propyl-1,3,4-thiadiazol-2-yl)-2,9-diazaspiro[5.5]undecan-3-one
CID 70721194
9-(5-fluoropyrimidin-2-yl)-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 97114635
2-[[(2R)-oxolan-2-yl]methyl]-9-thieno[3,2-d]pyrimidin-4-yl-2,9-diazaspiro[5.5]undecan-3-one
CID 97117161
2-(5-azaspiro[2.5]octan-5-yl)-5-propyl-1,3,4-thiadiazole
CID 133480844
9-(6-aminopyrimidin-4-yl)-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72848631
9-(3,5-dichloro-2-pyridinyl)-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 97195441
9-(2-methyl-6-propan-2-ylpyrimidin-4-yl)-2-[[(2R)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 97116379
9-(6-amino-2-methylsulfanylpyrimidin-4-yl)-2-[[(2R)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 97208445

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-oxolan-2-yl]methyl]-9-(5-propyl-1,3,4-thiadiazol-2-yl)-2,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 2-[[(2S)-oxolan-2-yl]methyl]-9-(5-propyl-1,3,4-thiadiazol-2-yl)-2,9-diazaspiro[5.5]undecan-3-one (CID 97130999) is 2-[[(2S)-oxolan-2-yl]methyl]-9-(5-propyl-1,3,4-thiadiazol-2-yl)-2,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 2-[[(2S)-oxolan-2-yl]methyl]-9-(5-propyl-1,3,4-thiadiazol-2-yl)-2,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 2-[[(2S)-oxolan-2-yl]methyl]-9-(5-propyl-1,3,4-thiadiazol-2-yl)-2,9-diazaspiro[5.5]undecan-3-one is CCCc1nnc(N2CCC3(CCC(=O)N(C[C@@H]4CCCO4)C3)CC2)s1.
What is the InChIKey of 2-[[(2S)-oxolan-2-yl]methyl]-9-(5-propyl-1,3,4-thiadiazol-2-yl)-2,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is MBEVCDHUFPBLNO-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H30N4O2S/c1-2-4-16-20-21-18(26-16)22-10-8-19(9-11-22)7-6-17(24)23(14-19)13-15-5-3-12-25-15/h15H,2-14H2,1H3/t15-/m0/s1.
What are the key properties of 2-[[(2S)-oxolan-2-yl]methyl]-9-(5-propyl-1,3,4-thiadiazol-2-yl)-2,9-diazaspiro[5.5]undecan-3-one?
2-[[(2S)-oxolan-2-yl]methyl]-9-(5-propyl-1,3,4-thiadiazol-2-yl)-2,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 378.54 g/mol, XLogP of 2.88, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-oxolan-2-yl]methyl]-9-(5-propyl-1,3,4-thiadiazol-2-yl)-2,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 97130999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).