4,4-dimethoxy-2-N-methyl-2-N-[(4-methyl-1,3-thiazol-5-yl)methyl]butane-1,2-diamine

C12H23N3O2S — CID 66268814

IUPAC4,4-dimethoxy-2-N-methyl-2-N-[(4-methyl-1,3-thiazol-5-yl)methyl]butane-1,2-diamine
SMILESCOC(CC(CN)N(C)Cc1scnc1C)OC
InChIInChI=1S/C12H23N3O2S/c1-9-11(18-8-14-9)7-15(2)10(6-13)5-12(16-3)17-4/h8,10,12H,5-7,13H2,1-4H3
InChIKeyGVZRTVZXDVXNKL-UHFFFAOYSA-N
MW273.40 g/mol
LogP1.22
Rot. Bonds8

About 4,4-dimethoxy-2-N-methyl-2-N-[(4-methyl-1,3-thiazol-5-yl)methyl]butane-1,2-diamine

4,4-dimethoxy-2-N-methyl-2-N-[(4-methyl-1,3-thiazol-5-yl)methyl]butane-1,2-diamine (PubChem CID 66268814) has the molecular formula C12H23N3O2S and a molecular weight of 273.40 g/mol. Its IUPAC name is 4,4-dimethoxy-2-N-methyl-2-N-[(4-methyl-1,3-thiazol-5-yl)methyl]butane-1,2-diamine.

Molecular Properties

Compound Name4,4-dimethoxy-2-N-methyl-2-N-[(4-methyl-1,3-thiazol-5-yl)methyl]butane-1,2-diamine
PubChem CID66268814
Molecular FormulaC12H23N3O2S
Molecular Weight273.40 g/mol
Exact Mass273.15
IUPAC Name4,4-dimethoxy-2-N-methyl-2-N-[(4-methyl-1,3-thiazol-5-yl)methyl]butane-1,2-diamine
SMILESCOC(CC(CN)N(C)Cc1scnc1C)OC
InChIInChI=1S/C12H23N3O2S/c1-9-11(18-8-14-9)7-15(2)10(6-13)5-12(16-3)17-4/h8,10,12H,5-7,13H2,1-4H3
InChIKeyGVZRTVZXDVXNKL-UHFFFAOYSA-N
XLogP1.22
TPSA60.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.40
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-pyridin-4-ylethane-1,2-diamine
CID 63843483
4-amino-3-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]-N-propylbutanamide
CID 66427402
1-(4-fluorophenyl)-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]ethane-1,2-diamine
CID 63843819
4,4-dimethoxy-2-N-methyl-2-N-(thiophen-3-ylmethyl)butane-1,2-diamine
CID 66269559
N-methyl-1-(4-methylsulfanylphenyl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]ethane-1,2-diamine
CID 63844009
2-N-methyl-2-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-N-propan-2-ylbutane-1,2-diamine
CID 63837536
N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-(oxan-4-yl)ethane-1,2-diamine
CID 55261914
1-(2-bromophenyl)-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]ethane-1,2-diamine
CID 55259223
3-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]butanenitrile
CID 63821064
(2S)-1-ethylsulfanyl-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]propan-2-amine
CID 97160188
1-(3-ethylimidazol-4-yl)-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]ethane-1,2-diamine
CID 66133065
2-methyl-3-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]butanoic acid
CID 79413835

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethoxy-2-N-methyl-2-N-[(4-methyl-1,3-thiazol-5-yl)methyl]butane-1,2-diamine?
The IUPAC name of 4,4-dimethoxy-2-N-methyl-2-N-[(4-methyl-1,3-thiazol-5-yl)methyl]butane-1,2-diamine (CID 66268814) is 4,4-dimethoxy-2-N-methyl-2-N-[(4-methyl-1,3-thiazol-5-yl)methyl]butane-1,2-diamine.
What is the SMILES notation for 4,4-dimethoxy-2-N-methyl-2-N-[(4-methyl-1,3-thiazol-5-yl)methyl]butane-1,2-diamine?
The canonical SMILES for 4,4-dimethoxy-2-N-methyl-2-N-[(4-methyl-1,3-thiazol-5-yl)methyl]butane-1,2-diamine is COC(CC(CN)N(C)Cc1scnc1C)OC.
What is the InChIKey of 4,4-dimethoxy-2-N-methyl-2-N-[(4-methyl-1,3-thiazol-5-yl)methyl]butane-1,2-diamine?
The InChIKey is GVZRTVZXDVXNKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O2S/c1-9-11(18-8-14-9)7-15(2)10(6-13)5-12(16-3)17-4/h8,10,12H,5-7,13H2,1-4H3.
What are the key properties of 4,4-dimethoxy-2-N-methyl-2-N-[(4-methyl-1,3-thiazol-5-yl)methyl]butane-1,2-diamine?
4,4-dimethoxy-2-N-methyl-2-N-[(4-methyl-1,3-thiazol-5-yl)methyl]butane-1,2-diamine has a molecular weight of 273.40 g/mol, XLogP of 1.22, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethoxy-2-N-methyl-2-N-[(4-methyl-1,3-thiazol-5-yl)methyl]butane-1,2-diamine is sourced from PubChem (CID 66268814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).