2-(3-methylbutyl)-8-[(4-methylthiadiazol-5-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one

C18H30N4OS — CID 70754808

IUPAC2-(3-methylbutyl)-8-[(4-methylthiadiazol-5-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
SMILESCc1nnsc1CN1CCCC2(CCC(=O)N(CCC(C)C)C2)C1
InChIInChI=1S/C18H30N4OS/c1-14(2)6-10-22-13-18(8-5-17(22)23)7-4-9-21(12-18)11-16-15(3)19-20-24-16/h14H,4-13H2,1-3H3
InChIKeySCDYWHSYQQDFRL-UHFFFAOYSA-N
MW350.53 g/mol
LogP3.10
Rot. Bonds5

About 2-(3-methylbutyl)-8-[(4-methylthiadiazol-5-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one

2-(3-methylbutyl)-8-[(4-methylthiadiazol-5-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one (PubChem CID 70754808) has the molecular formula C18H30N4OS and a molecular weight of 350.53 g/mol. Its IUPAC name is 2-(3-methylbutyl)-8-[(4-methylthiadiazol-5-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name2-(3-methylbutyl)-8-[(4-methylthiadiazol-5-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
PubChem CID70754808
Molecular FormulaC18H30N4OS
Molecular Weight350.53 g/mol
Exact Mass350.21
IUPAC Name2-(3-methylbutyl)-8-[(4-methylthiadiazol-5-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
SMILESCc1nnsc1CN1CCCC2(CCC(=O)N(CCC(C)C)C2)C1
InChIInChI=1S/C18H30N4OS/c1-14(2)6-10-22-13-18(8-5-17(22)23)7-4-9-21(12-18)11-16-15(3)19-20-24-16/h14H,4-13H2,1-3H3
InChIKeySCDYWHSYQQDFRL-UHFFFAOYSA-N
XLogP3.10
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.53
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbutyl)-8-[(4-methylthiadiazol-5-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 2-(3-methylbutyl)-8-[(4-methylthiadiazol-5-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one (CID 70754808) is 2-(3-methylbutyl)-8-[(4-methylthiadiazol-5-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 2-(3-methylbutyl)-8-[(4-methylthiadiazol-5-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 2-(3-methylbutyl)-8-[(4-methylthiadiazol-5-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one is Cc1nnsc1CN1CCCC2(CCC(=O)N(CCC(C)C)C2)C1.
What is the InChIKey of 2-(3-methylbutyl)-8-[(4-methylthiadiazol-5-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one?
The InChIKey is SCDYWHSYQQDFRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4OS/c1-14(2)6-10-22-13-18(8-5-17(22)23)7-4-9-21(12-18)11-16-15(3)19-20-24-16/h14H,4-13H2,1-3H3.
What are the key properties of 2-(3-methylbutyl)-8-[(4-methylthiadiazol-5-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one?
2-(3-methylbutyl)-8-[(4-methylthiadiazol-5-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one has a molecular weight of 350.53 g/mol, XLogP of 3.10, 5 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-methylthiadiazol-5-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 70754808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).