(5S)-3-[[2-(3-methylbutyl)-1,3-thiazol-4-yl]methyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione

C15H21N3O2S2 — CID 95343380

IUPAC(5S)-3-[[2-(3-methylbutyl)-1,3-thiazol-4-yl]methyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione
SMILESCC(C)CCc1nc(CN2C(=O)N[C@@]3(CCSC3)C2=O)cs1
InChIInChI=1S/C15H21N3O2S2/c1-10(2)3-4-12-16-11(8-22-12)7-18-13(19)15(17-14(18)20)5-6-21-9-15/h8,10H,3-7,9H2,1-2H3,(H,17,20)/t15-/m1/s1
InChIKeyIAKDSJLBXKEPEX-OAHLLOKOSA-N
MW339.49 g/mol
LogP2.66
Rot. Bonds5

About (5S)-3-[[2-(3-methylbutyl)-1,3-thiazol-4-yl]methyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione

(5S)-3-[[2-(3-methylbutyl)-1,3-thiazol-4-yl]methyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione (PubChem CID 95343380) has the molecular formula C15H21N3O2S2 and a molecular weight of 339.49 g/mol. Its IUPAC name is (5S)-3-[[2-(3-methylbutyl)-1,3-thiazol-4-yl]methyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione.

Molecular Properties

Compound Name(5S)-3-[[2-(3-methylbutyl)-1,3-thiazol-4-yl]methyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione
PubChem CID95343380
Molecular FormulaC15H21N3O2S2
Molecular Weight339.49 g/mol
Exact Mass339.11
IUPAC Name(5S)-3-[[2-(3-methylbutyl)-1,3-thiazol-4-yl]methyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione
SMILESCC(C)CCc1nc(CN2C(=O)N[C@@]3(CCSC3)C2=O)cs1
InChIInChI=1S/C15H21N3O2S2/c1-10(2)3-4-12-16-11(8-22-12)7-18-13(19)15(17-14(18)20)5-6-21-9-15/h8,10H,3-7,9H2,1-2H3,(H,17,20)/t15-/m1/s1
InChIKeyIAKDSJLBXKEPEX-OAHLLOKOSA-N
XLogP2.66
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.49
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Related Compounds

5-(3-chlorophenyl)-5-methyl-3-[[2-(3-methylbutyl)-1,3-thiazol-4-yl]methyl]imidazolidine-2,4-dione
CID 56521213
5-(1,3-benzodioxol-5-yl)-5-methyl-3-[[2-(3-methylbutyl)-1,3-thiazol-4-yl]methyl]imidazolidine-2,4-dione
CID 56522221
2-[[2-(3-methylbutyl)-1,3-thiazol-4-yl]methyl]isoindole-1,3-dione
CID 52887124
(5R)-3-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 36537561
4-[[(2R,6S)-2,6-dimethylpiperazin-1-yl]methyl]-2-(3-methylbutyl)-1,3-thiazole
CID 138044235
3-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 43320527
3-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 43046583
(5R)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 30471857
(5R)-3-[(4-methylsulfanylphenyl)methyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 31276425
(5R)-3-(2-methoxyethyl)-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 35422277
3-[[2-(4-propan-2-ylphenyl)-1,3-thiazol-5-yl]methyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 128935954
7-acetyl-3-[[2-(3-methylbutyl)-1,3-thiazol-4-yl]methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
CID 128993340

Frequently Asked Questions

What is the IUPAC name of (5S)-3-[[2-(3-methylbutyl)-1,3-thiazol-4-yl]methyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione?
The IUPAC name of (5S)-3-[[2-(3-methylbutyl)-1,3-thiazol-4-yl]methyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione (CID 95343380) is (5S)-3-[[2-(3-methylbutyl)-1,3-thiazol-4-yl]methyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione.
What is the SMILES notation for (5S)-3-[[2-(3-methylbutyl)-1,3-thiazol-4-yl]methyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione?
The canonical SMILES for (5S)-3-[[2-(3-methylbutyl)-1,3-thiazol-4-yl]methyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione is CC(C)CCc1nc(CN2C(=O)N[C@@]3(CCSC3)C2=O)cs1.
What is the InChIKey of (5S)-3-[[2-(3-methylbutyl)-1,3-thiazol-4-yl]methyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione?
The InChIKey is IAKDSJLBXKEPEX-OAHLLOKOSA-N. The full InChI is InChI=1S/C15H21N3O2S2/c1-10(2)3-4-12-16-11(8-22-12)7-18-13(19)15(17-14(18)20)5-6-21-9-15/h8,10H,3-7,9H2,1-2H3,(H,17,20)/t15-/m1/s1.
What are the key properties of (5S)-3-[[2-(3-methylbutyl)-1,3-thiazol-4-yl]methyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione?
(5S)-3-[[2-(3-methylbutyl)-1,3-thiazol-4-yl]methyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione has a molecular weight of 339.49 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-[[2-(3-methylbutyl)-1,3-thiazol-4-yl]methyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione is sourced from PubChem (CID 95343380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).