N-butan-2-yl-8-(3-methylbutanoyl)-1-thia-4,8-diazaspiro[4.5]decane-3-carboxamide

C17H31N3O2S — CID 4013988

IUPACN-butan-2-yl-8-(3-methylbutanoyl)-1-thia-4,8-diazaspiro[4.5]decane-3-carboxamide
SMILESCCC(C)NC(=O)C1CSC2(CCN(C(=O)CC(C)C)CC2)N1
InChIInChI=1S/C17H31N3O2S/c1-5-13(4)18-16(22)14-11-23-17(19-14)6-8-20(9-7-17)15(21)10-12(2)3/h12-14,19H,5-11H2,1-4H3,(H,18,22)
InChIKeyFHSDXEGYLLZDLL-UHFFFAOYSA-N
MW341.52 g/mol
LogP1.97
Rot. Bonds5

About N-butan-2-yl-8-(3-methylbutanoyl)-1-thia-4,8-diazaspiro[4.5]decane-3-carboxamide

N-butan-2-yl-8-(3-methylbutanoyl)-1-thia-4,8-diazaspiro[4.5]decane-3-carboxamide (PubChem CID 4013988) has the molecular formula C17H31N3O2S and a molecular weight of 341.52 g/mol. Its IUPAC name is N-butan-2-yl-8-(3-methylbutanoyl)-1-thia-4,8-diazaspiro[4.5]decane-3-carboxamide.

Molecular Properties

Compound NameN-butan-2-yl-8-(3-methylbutanoyl)-1-thia-4,8-diazaspiro[4.5]decane-3-carboxamide
PubChem CID4013988
Molecular FormulaC17H31N3O2S
Molecular Weight341.52 g/mol
Exact Mass341.21
IUPAC NameN-butan-2-yl-8-(3-methylbutanoyl)-1-thia-4,8-diazaspiro[4.5]decane-3-carboxamide
SMILESCCC(C)NC(=O)C1CSC2(CCN(C(=O)CC(C)C)CC2)N1
InChIInChI=1S/C17H31N3O2S/c1-5-13(4)18-16(22)14-11-23-17(19-14)6-8-20(9-7-17)15(21)10-12(2)3/h12-14,19H,5-11H2,1-4H3,(H,18,22)
InChIKeyFHSDXEGYLLZDLL-UHFFFAOYSA-N
XLogP1.97
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.52
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

8-N-(1-adamantyl)-3-N-butan-2-yl-1-thia-4,8-diazaspiro[4.5]decane-3,8-dicarboxamide
CID 4553663
N-butan-2-yl-8-(2,4-dichlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 42775612
N-butan-2-yl-8-octylsulfonyl-1-thia-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 3428060
(3S)-N-[(2S)-butan-2-yl]-8-(4-pentylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 7339020
(3S)-N-[(2R)-butan-2-yl]-8-(3-nitrobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 7301953
(3R)-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-8-(2-amino-3-hydroxypropanoyl)-1-thia-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 170385712
8-(2,4-dichlorobenzoyl)-N-(2-methylpropyl)-1-thia-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 42775796
8-N-(3-bromophenyl)-3-N-(2-methylbutyl)-1-thia-4,8-diazaspiro[4.5]decane-3,8-dicarboxamide
CID 42775676
methyl (3R)-8-(2,2-dimethylpropanoyl)-1-thia-4,8-diazaspiro[4.5]decane-3-carboxylate
CID 169318337
ethyl 8-methyl-1-thia-4,8-diazaspiro[4.5]decane-3-carboxylate
CID 12900627
3-methyl-1-(1-oxa-4-thia-8-azaspiro[4.5]decan-8-yl)butan-1-one
CID 90510583
ethyl 2-[8-(3-methylbutanoyl)-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decan-4-yl]acetate
CID 90696920

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-8-(3-methylbutanoyl)-1-thia-4,8-diazaspiro[4.5]decane-3-carboxamide?
The IUPAC name of N-butan-2-yl-8-(3-methylbutanoyl)-1-thia-4,8-diazaspiro[4.5]decane-3-carboxamide (CID 4013988) is N-butan-2-yl-8-(3-methylbutanoyl)-1-thia-4,8-diazaspiro[4.5]decane-3-carboxamide.
What is the SMILES notation for N-butan-2-yl-8-(3-methylbutanoyl)-1-thia-4,8-diazaspiro[4.5]decane-3-carboxamide?
The canonical SMILES for N-butan-2-yl-8-(3-methylbutanoyl)-1-thia-4,8-diazaspiro[4.5]decane-3-carboxamide is CCC(C)NC(=O)C1CSC2(CCN(C(=O)CC(C)C)CC2)N1.
What is the InChIKey of N-butan-2-yl-8-(3-methylbutanoyl)-1-thia-4,8-diazaspiro[4.5]decane-3-carboxamide?
The InChIKey is FHSDXEGYLLZDLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N3O2S/c1-5-13(4)18-16(22)14-11-23-17(19-14)6-8-20(9-7-17)15(21)10-12(2)3/h12-14,19H,5-11H2,1-4H3,(H,18,22).
What are the key properties of N-butan-2-yl-8-(3-methylbutanoyl)-1-thia-4,8-diazaspiro[4.5]decane-3-carboxamide?
N-butan-2-yl-8-(3-methylbutanoyl)-1-thia-4,8-diazaspiro[4.5]decane-3-carboxamide has a molecular weight of 341.52 g/mol, XLogP of 1.97, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-8-(3-methylbutanoyl)-1-thia-4,8-diazaspiro[4.5]decane-3-carboxamide is sourced from PubChem (CID 4013988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).