3-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-1,3-diazaspiro[4.4]nonane-2,4-dione

C13H16ClN3O2S — CID 43320527

IUPAC3-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
SMILESO=C1NC2(CCCC2)C(=O)N1CCc1nc(CCl)cs1
InChIInChI=1S/C13H16ClN3O2S/c14-7-9-8-20-10(15-9)3-6-17-11(18)13(16-12(17)19)4-1-2-5-13/h8H,1-7H2,(H,16,19)
InChIKeyNACBBNKGPIBCEZ-UHFFFAOYSA-N
MW313.81 g/mol
LogP2.29
Rot. Bonds4

About 3-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-1,3-diazaspiro[4.4]nonane-2,4-dione

3-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-1,3-diazaspiro[4.4]nonane-2,4-dione (PubChem CID 43320527) has the molecular formula C13H16ClN3O2S and a molecular weight of 313.81 g/mol. Its IUPAC name is 3-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-1,3-diazaspiro[4.4]nonane-2,4-dione.

Molecular Properties

Compound Name3-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
PubChem CID43320527
Molecular FormulaC13H16ClN3O2S
Molecular Weight313.81 g/mol
Exact Mass313.07
IUPAC Name3-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
SMILESO=C1NC2(CCCC2)C(=O)N1CCc1nc(CCl)cs1
InChIInChI=1S/C13H16ClN3O2S/c14-7-9-8-20-10(15-9)3-6-17-11(18)13(16-12(17)19)4-1-2-5-13/h8H,1-7H2,(H,16,19)
InChIKeyNACBBNKGPIBCEZ-UHFFFAOYSA-N
XLogP2.29
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.81
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-1-methylimidazolidine-2,4-dione
CID 43138467
1-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]azepan-2-one
CID 43138414
3-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-5-ethyl-5-methylimidazolidine-2,4-dione
CID 43320529
4-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-1,4-diazepan-2-one
CID 65366352
3-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-5-propylimidazolidine-2,4-dione
CID 43320524
3-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-1-methylpyrimidine-2,4-dione
CID 63801214
4-(chloromethyl)-2-[2-(1,3-dihydroisoindol-2-yl)ethyl]-1,3-thiazole
CID 62206798
2-[3-(azocan-1-yl)propyl]-4-(chloromethyl)-1,3-thiazole
CID 43320490
1-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-4-propan-2-ylpyrrolidin-2-one
CID 104512303
3-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]propanamide
CID 43050602
(5S)-3-[[2-(3-methylbutyl)-1,3-thiazol-4-yl]methyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 95343380
4-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-3-methylpiperazine-2,6-dione
CID 66073494

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-1,3-diazaspiro[4.4]nonane-2,4-dione?
The IUPAC name of 3-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-1,3-diazaspiro[4.4]nonane-2,4-dione (CID 43320527) is 3-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-1,3-diazaspiro[4.4]nonane-2,4-dione.
What is the SMILES notation for 3-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-1,3-diazaspiro[4.4]nonane-2,4-dione?
The canonical SMILES for 3-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-1,3-diazaspiro[4.4]nonane-2,4-dione is O=C1NC2(CCCC2)C(=O)N1CCc1nc(CCl)cs1.
What is the InChIKey of 3-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-1,3-diazaspiro[4.4]nonane-2,4-dione?
The InChIKey is NACBBNKGPIBCEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O2S/c14-7-9-8-20-10(15-9)3-6-17-11(18)13(16-12(17)19)4-1-2-5-13/h8H,1-7H2,(H,16,19).
What are the key properties of 3-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-1,3-diazaspiro[4.4]nonane-2,4-dione?
3-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-1,3-diazaspiro[4.4]nonane-2,4-dione has a molecular weight of 313.81 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-1,3-diazaspiro[4.4]nonane-2,4-dione is sourced from PubChem (CID 43320527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).