8-N-(3-bromophenyl)-3-N-(2-methylbutyl)-1-thia-4,8-diazaspiro[4.5]decane-3,8-dicarboxamide

C20H29BrN4O2S — CID 42775676

IUPAC8-N-(3-bromophenyl)-3-N-(2-methylbutyl)-1-thia-4,8-diazaspiro[4.5]decane-3,8-dicarboxamide
SMILESCCC(C)CNC(=O)C1CSC2(CCN(C(=O)Nc3cccc(Br)c3)CC2)N1
InChIInChI=1S/C20H29BrN4O2S/c1-3-14(2)12-22-18(26)17-13-28-20(24-17)7-9-25(10-8-20)19(27)23-16-6-4-5-15(21)11-16/h4-6,11,14,17,24H,3,7-10,12-13H2,1-2H3,(H,22,26)(H,23,27)
InChIKeyDEXZYVHFBGEGEH-UHFFFAOYSA-N
MW469.45 g/mol
LogP3.64
Rot. Bonds5

About 8-N-(3-bromophenyl)-3-N-(2-methylbutyl)-1-thia-4,8-diazaspiro[4.5]decane-3,8-dicarboxamide

8-N-(3-bromophenyl)-3-N-(2-methylbutyl)-1-thia-4,8-diazaspiro[4.5]decane-3,8-dicarboxamide (PubChem CID 42775676) has the molecular formula C20H29BrN4O2S and a molecular weight of 469.45 g/mol. Its IUPAC name is 8-N-(3-bromophenyl)-3-N-(2-methylbutyl)-1-thia-4,8-diazaspiro[4.5]decane-3,8-dicarboxamide.

Molecular Properties

Compound Name8-N-(3-bromophenyl)-3-N-(2-methylbutyl)-1-thia-4,8-diazaspiro[4.5]decane-3,8-dicarboxamide
PubChem CID42775676
Molecular FormulaC20H29BrN4O2S
Molecular Weight469.45 g/mol
Exact Mass468.12
IUPAC Name8-N-(3-bromophenyl)-3-N-(2-methylbutyl)-1-thia-4,8-diazaspiro[4.5]decane-3,8-dicarboxamide
SMILESCCC(C)CNC(=O)C1CSC2(CCN(C(=O)Nc3cccc(Br)c3)CC2)N1
InChIInChI=1S/C20H29BrN4O2S/c1-3-14(2)12-22-18(26)17-13-28-20(24-17)7-9-25(10-8-20)19(27)23-16-6-4-5-15(21)11-16/h4-6,11,14,17,24H,3,7-10,12-13H2,1-2H3,(H,22,26)(H,23,27)
InChIKeyDEXZYVHFBGEGEH-UHFFFAOYSA-N
XLogP3.64
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.45
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-N-(1,3-benzodioxol-5-ylmethyl)-8-N-(3-methylphenyl)-1-thia-4,8-diazaspiro[4.5]decane-3,8-dicarboxamide
CID 3356904
N-(3-bromophenyl)-4-(2-methylpropanoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 3578763
3-N-(1,3-benzodioxol-5-ylmethyl)-8-N-(4-ethoxyphenyl)-1-thia-4,8-diazaspiro[4.5]decane-3,8-dicarboxamide
CID 42774164
N-(3-bromophenyl)-2-(2-methylbutylamino)acetamide
CID 62693083
N-(3-bromophenyl)-4-(4-methoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 42773856
1-N-(3-butan-2-ylphenyl)-4-hydroxypiperidine-1,4-dicarboxamide
CID 138029837
3-bromo-N-(2-methylbutyl)benzamide
CID 62693100
(2R)-N-(3-bromophenyl)-2-methylbutanamide
CID 670010
1-[(3-bromophenyl)carbamoyl]-3-methylpiperidine-3-carboxylic acid
CID 63136091
N-(3-butan-2-ylphenyl)-4-(hydroxymethyl)-4-methoxypiperidine-1-carboxamide
CID 136555130
N'-(3-bromophenyl)-N-(3-hydroxy-2-methylpropyl)oxamide
CID 47669914
3-amino-N-(3-bromophenyl)pyrrolidine-1-carboxamide
CID 164946130

Frequently Asked Questions

What is the IUPAC name of 8-N-(3-bromophenyl)-3-N-(2-methylbutyl)-1-thia-4,8-diazaspiro[4.5]decane-3,8-dicarboxamide?
The IUPAC name of 8-N-(3-bromophenyl)-3-N-(2-methylbutyl)-1-thia-4,8-diazaspiro[4.5]decane-3,8-dicarboxamide (CID 42775676) is 8-N-(3-bromophenyl)-3-N-(2-methylbutyl)-1-thia-4,8-diazaspiro[4.5]decane-3,8-dicarboxamide.
What is the SMILES notation for 8-N-(3-bromophenyl)-3-N-(2-methylbutyl)-1-thia-4,8-diazaspiro[4.5]decane-3,8-dicarboxamide?
The canonical SMILES for 8-N-(3-bromophenyl)-3-N-(2-methylbutyl)-1-thia-4,8-diazaspiro[4.5]decane-3,8-dicarboxamide is CCC(C)CNC(=O)C1CSC2(CCN(C(=O)Nc3cccc(Br)c3)CC2)N1.
What is the InChIKey of 8-N-(3-bromophenyl)-3-N-(2-methylbutyl)-1-thia-4,8-diazaspiro[4.5]decane-3,8-dicarboxamide?
The InChIKey is DEXZYVHFBGEGEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29BrN4O2S/c1-3-14(2)12-22-18(26)17-13-28-20(24-17)7-9-25(10-8-20)19(27)23-16-6-4-5-15(21)11-16/h4-6,11,14,17,24H,3,7-10,12-13H2,1-2H3,(H,22,26)(H,23,27).
What are the key properties of 8-N-(3-bromophenyl)-3-N-(2-methylbutyl)-1-thia-4,8-diazaspiro[4.5]decane-3,8-dicarboxamide?
8-N-(3-bromophenyl)-3-N-(2-methylbutyl)-1-thia-4,8-diazaspiro[4.5]decane-3,8-dicarboxamide has a molecular weight of 469.45 g/mol, XLogP of 3.64, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-N-(3-bromophenyl)-3-N-(2-methylbutyl)-1-thia-4,8-diazaspiro[4.5]decane-3,8-dicarboxamide is sourced from PubChem (CID 42775676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).