2-[3-(dimethylamino)-1,2,4-thiadiazol-5-yl]-9-(3-methylbutyl)-2,9-diazaspiro[5.5]undecan-4-ol

C18H33N5OS — CID 176505376

IUPAC2-[3-(dimethylamino)-1,2,4-thiadiazol-5-yl]-9-(3-methylbutyl)-2,9-diazaspiro[5.5]undecan-4-ol
SMILESCC(C)CCN1CCC2(CC1)CC(O)CN(c1nc(N(C)C)ns1)C2
InChIInChI=1S/C18H33N5OS/c1-14(2)5-8-22-9-6-18(7-10-22)11-15(24)12-23(13-18)17-19-16(20-25-17)21(3)4/h14-15,24H,5-13H2,1-4H3
InChIKeyZETFYYUUNISLRC-UHFFFAOYSA-N
MW367.56 g/mol
LogP2.30
Rot. Bonds5

About 2-[3-(dimethylamino)-1,2,4-thiadiazol-5-yl]-9-(3-methylbutyl)-2,9-diazaspiro[5.5]undecan-4-ol

2-[3-(dimethylamino)-1,2,4-thiadiazol-5-yl]-9-(3-methylbutyl)-2,9-diazaspiro[5.5]undecan-4-ol (PubChem CID 176505376) has the molecular formula C18H33N5OS and a molecular weight of 367.56 g/mol. Its IUPAC name is 2-[3-(dimethylamino)-1,2,4-thiadiazol-5-yl]-9-(3-methylbutyl)-2,9-diazaspiro[5.5]undecan-4-ol.

Molecular Properties

Compound Name2-[3-(dimethylamino)-1,2,4-thiadiazol-5-yl]-9-(3-methylbutyl)-2,9-diazaspiro[5.5]undecan-4-ol
PubChem CID176505376
Molecular FormulaC18H33N5OS
Molecular Weight367.56 g/mol
Exact Mass367.24
IUPAC Name2-[3-(dimethylamino)-1,2,4-thiadiazol-5-yl]-9-(3-methylbutyl)-2,9-diazaspiro[5.5]undecan-4-ol
SMILESCC(C)CCN1CCC2(CC1)CC(O)CN(c1nc(N(C)C)ns1)C2
InChIInChI=1S/C18H33N5OS/c1-14(2)5-8-22-9-6-18(7-10-22)11-15(24)12-23(13-18)17-19-16(20-25-17)21(3)4/h14-15,24H,5-13H2,1-4H3
InChIKeyZETFYYUUNISLRC-UHFFFAOYSA-N
XLogP2.30
TPSA55.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.56
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(dimethylamino)-1,2,4-thiadiazol-5-yl]-9-(3-methylbutyl)-2,9-diazaspiro[5.5]undecan-4-ol?
The IUPAC name of 2-[3-(dimethylamino)-1,2,4-thiadiazol-5-yl]-9-(3-methylbutyl)-2,9-diazaspiro[5.5]undecan-4-ol (CID 176505376) is 2-[3-(dimethylamino)-1,2,4-thiadiazol-5-yl]-9-(3-methylbutyl)-2,9-diazaspiro[5.5]undecan-4-ol.
What is the SMILES notation for 2-[3-(dimethylamino)-1,2,4-thiadiazol-5-yl]-9-(3-methylbutyl)-2,9-diazaspiro[5.5]undecan-4-ol?
The canonical SMILES for 2-[3-(dimethylamino)-1,2,4-thiadiazol-5-yl]-9-(3-methylbutyl)-2,9-diazaspiro[5.5]undecan-4-ol is CC(C)CCN1CCC2(CC1)CC(O)CN(c1nc(N(C)C)ns1)C2.
What is the InChIKey of 2-[3-(dimethylamino)-1,2,4-thiadiazol-5-yl]-9-(3-methylbutyl)-2,9-diazaspiro[5.5]undecan-4-ol?
The InChIKey is ZETFYYUUNISLRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N5OS/c1-14(2)5-8-22-9-6-18(7-10-22)11-15(24)12-23(13-18)17-19-16(20-25-17)21(3)4/h14-15,24H,5-13H2,1-4H3.
What are the key properties of 2-[3-(dimethylamino)-1,2,4-thiadiazol-5-yl]-9-(3-methylbutyl)-2,9-diazaspiro[5.5]undecan-4-ol?
2-[3-(dimethylamino)-1,2,4-thiadiazol-5-yl]-9-(3-methylbutyl)-2,9-diazaspiro[5.5]undecan-4-ol has a molecular weight of 367.56 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(dimethylamino)-1,2,4-thiadiazol-5-yl]-9-(3-methylbutyl)-2,9-diazaspiro[5.5]undecan-4-ol is sourced from PubChem (CID 176505376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).