N-tert-butyl-4-(3-methylbutanoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide

C17H31N3O2S — CID 811479

IUPACN-tert-butyl-4-(3-methylbutanoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
SMILESCC(C)CC(=O)N1CCSC12CCN(C(=O)NC(C)(C)C)CC2
InChIInChI=1S/C17H31N3O2S/c1-13(2)12-14(21)20-10-11-23-17(20)6-8-19(9-7-17)15(22)18-16(3,4)5/h13H,6-12H2,1-5H3,(H,18,22)
InChIKeyMJKUBKKVOVSXQX-UHFFFAOYSA-N
MW341.52 g/mol
LogP2.91
Rot. Bonds2

About N-tert-butyl-4-(3-methylbutanoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide

N-tert-butyl-4-(3-methylbutanoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide (PubChem CID 811479) has the molecular formula C17H31N3O2S and a molecular weight of 341.52 g/mol. Its IUPAC name is N-tert-butyl-4-(3-methylbutanoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-4-(3-methylbutanoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
PubChem CID811479
Molecular FormulaC17H31N3O2S
Molecular Weight341.52 g/mol
Exact Mass341.21
IUPAC NameN-tert-butyl-4-(3-methylbutanoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
SMILESCC(C)CC(=O)N1CCSC12CCN(C(=O)NC(C)(C)C)CC2
InChIInChI=1S/C17H31N3O2S/c1-13(2)12-14(21)20-10-11-23-17(20)6-8-19(9-7-17)15(22)18-16(3,4)5/h13H,6-12H2,1-5H3,(H,18,22)
InChIKeyMJKUBKKVOVSXQX-UHFFFAOYSA-N
XLogP2.91
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.52
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-ethyl-4-(3-methylbutanoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 811478
3,3-dimethyl-1-[4-(3-methylbutanoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]butan-1-one
CID 811452
1-[8-(4-fluorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-3-methylbutan-1-one
CID 3911239
1-[8-(furan-2-carbonyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-3-methylbutan-1-one
CID 811451
N-tert-butyl-4-(3-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 3963492
N-tert-butyl-4-(3-chlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 42774105
N-tert-butyl-4-ethyl-4-methylpiperidine-1-carboxamide
CID 115695093
3-methyl-1-[4-(3-phenylprop-2-enoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]butan-1-one
CID 3970730
N-tert-butyl-2,2-dimethylthiomorpholine-4-carboxamide
CID 115695171
1-[4-(2,2-dimethylpropanoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-2,2-dimethylpropan-1-one
CID 169318628
1-[4-(cyclopentanecarbonyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-3,5,5-trimethylhexan-1-one
CID 5022292
1-(4-acetyl-1-thia-4,8-diazaspiro[4.5]decan-8-yl)-2,2-dimethylpropan-1-one
CID 169318639

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-(3-methylbutanoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide?
The IUPAC name of N-tert-butyl-4-(3-methylbutanoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide (CID 811479) is N-tert-butyl-4-(3-methylbutanoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide.
What is the SMILES notation for N-tert-butyl-4-(3-methylbutanoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide?
The canonical SMILES for N-tert-butyl-4-(3-methylbutanoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide is CC(C)CC(=O)N1CCSC12CCN(C(=O)NC(C)(C)C)CC2.
What is the InChIKey of N-tert-butyl-4-(3-methylbutanoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide?
The InChIKey is MJKUBKKVOVSXQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N3O2S/c1-13(2)12-14(21)20-10-11-23-17(20)6-8-19(9-7-17)15(22)18-16(3,4)5/h13H,6-12H2,1-5H3,(H,18,22).
What are the key properties of N-tert-butyl-4-(3-methylbutanoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide?
N-tert-butyl-4-(3-methylbutanoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide has a molecular weight of 341.52 g/mol, XLogP of 2.91, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-(3-methylbutanoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide is sourced from PubChem (CID 811479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).