2-(3-methylbutyl)-8-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one

C19H31N3OS — CID 70709821

IUPAC2-(3-methylbutyl)-8-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
SMILESCc1nc(CN2CCCC3(CCC(=O)N(CCC(C)C)C3)C2)cs1
InChIInChI=1S/C19H31N3OS/c1-15(2)6-10-22-14-19(8-5-18(22)23)7-4-9-21(13-19)11-17-12-24-16(3)20-17/h12,15H,4-11,13-14H2,1-3H3
InChIKeyYEOZMJKVJGRQRY-UHFFFAOYSA-N
MW349.54 g/mol
LogP3.70
Rot. Bonds5

About 2-(3-methylbutyl)-8-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one

2-(3-methylbutyl)-8-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one (PubChem CID 70709821) has the molecular formula C19H31N3OS and a molecular weight of 349.54 g/mol. Its IUPAC name is 2-(3-methylbutyl)-8-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name2-(3-methylbutyl)-8-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
PubChem CID70709821
Molecular FormulaC19H31N3OS
Molecular Weight349.54 g/mol
Exact Mass349.22
IUPAC Name2-(3-methylbutyl)-8-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
SMILESCc1nc(CN2CCCC3(CCC(=O)N(CCC(C)C)C3)C2)cs1
InChIInChI=1S/C19H31N3OS/c1-15(2)6-10-22-14-19(8-5-18(22)23)7-4-9-21(13-19)11-17-12-24-16(3)20-17/h12,15H,4-11,13-14H2,1-3H3
InChIKeyYEOZMJKVJGRQRY-UHFFFAOYSA-N
XLogP3.70
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.54
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbutyl)-8-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 2-(3-methylbutyl)-8-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one (CID 70709821) is 2-(3-methylbutyl)-8-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 2-(3-methylbutyl)-8-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 2-(3-methylbutyl)-8-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one is Cc1nc(CN2CCCC3(CCC(=O)N(CCC(C)C)C3)C2)cs1.
What is the InChIKey of 2-(3-methylbutyl)-8-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one?
The InChIKey is YEOZMJKVJGRQRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3OS/c1-15(2)6-10-22-14-19(8-5-18(22)23)7-4-9-21(13-19)11-17-12-24-16(3)20-17/h12,15H,4-11,13-14H2,1-3H3.
What are the key properties of 2-(3-methylbutyl)-8-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one?
2-(3-methylbutyl)-8-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one has a molecular weight of 349.54 g/mol, XLogP of 3.70, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbutyl)-8-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 70709821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).