methyl 3-[2-(1,4-dimethyl-1,4-diazepan-2-yl)-1,3-thiazol-4-yl]propanoate

C14H23N3O2S — CID 107039750

IUPACmethyl 3-[2-(1,4-dimethyl-1,4-diazepan-2-yl)-1,3-thiazol-4-yl]propanoate
SMILESCOC(=O)CCc1csc(C2CN(C)CCCN2C)n1
InChIInChI=1S/C14H23N3O2S/c1-16-7-4-8-17(2)12(9-16)14-15-11(10-20-14)5-6-13(18)19-3/h10,12H,4-9H2,1-3H3
InChIKeyPLSPAYUWMCSIPS-UHFFFAOYSA-N
MW297.42 g/mol
LogP1.56
Rot. Bonds4

About methyl 3-[2-(1,4-dimethyl-1,4-diazepan-2-yl)-1,3-thiazol-4-yl]propanoate

methyl 3-[2-(1,4-dimethyl-1,4-diazepan-2-yl)-1,3-thiazol-4-yl]propanoate (PubChem CID 107039750) has the molecular formula C14H23N3O2S and a molecular weight of 297.42 g/mol. Its IUPAC name is methyl 3-[2-(1,4-dimethyl-1,4-diazepan-2-yl)-1,3-thiazol-4-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-(1,4-dimethyl-1,4-diazepan-2-yl)-1,3-thiazol-4-yl]propanoate
PubChem CID107039750
Molecular FormulaC14H23N3O2S
Molecular Weight297.42 g/mol
Exact Mass297.15
IUPAC Namemethyl 3-[2-(1,4-dimethyl-1,4-diazepan-2-yl)-1,3-thiazol-4-yl]propanoate
SMILESCOC(=O)CCc1csc(C2CN(C)CCCN2C)n1
InChIInChI=1S/C14H23N3O2S/c1-16-7-4-8-17(2)12(9-16)14-15-11(10-20-14)5-6-13(18)19-3/h10,12H,4-9H2,1-3H3
InChIKeyPLSPAYUWMCSIPS-UHFFFAOYSA-N
XLogP1.56
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(1,4-dimethylpiperazin-2-yl)-1,3-thiazol-4-yl]methanol
CID 79666984
N-[[2-(1,4-dimethylpiperazin-2-yl)-1,3-thiazol-4-yl]methyl]ethanamine
CID 79666713
methyl 3-[2-(cyclopropylamino)-1,3-thiazol-4-yl]propanoate
CID 107039853
methyl 3-[2-(2-cyclobutylethylamino)-1,3-thiazol-4-yl]propanoate
CID 107040630
methyl 3-[2-[4-(methoxymethyl)piperidin-1-yl]-1,3-thiazol-4-yl]propanoate
CID 107040390
methyl 3-[2-[(2S)-4-benzylmorpholin-2-yl]-1,3-thiazol-4-yl]propanoate
CID 99843497
methyl 3-[2-(dimethylamino)-1,3-thiazol-4-yl]propanoate
CID 107039652
ethyl 3-[2-(4-methyl-1,4-diazepan-1-yl)-1,3-thiazol-4-yl]propanoate
CID 103486045
[2-(1-methylpyrrolidin-2-yl)-1,3-thiazol-4-yl]methanol
CID 115088342
methyl 3-[2-(2-methoxyethyl)-1,3-thiazol-4-yl]propanoate
CID 107039799
methyl 3-[2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-1,3-thiazol-4-yl]propanoate
CID 107040506
methyl 2-[2-[(1,4-dimethylpiperazin-2-yl)methylamino]-1,3-thiazol-4-yl]acetate
CID 80576298

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(1,4-dimethyl-1,4-diazepan-2-yl)-1,3-thiazol-4-yl]propanoate?
The IUPAC name of methyl 3-[2-(1,4-dimethyl-1,4-diazepan-2-yl)-1,3-thiazol-4-yl]propanoate (CID 107039750) is methyl 3-[2-(1,4-dimethyl-1,4-diazepan-2-yl)-1,3-thiazol-4-yl]propanoate.
What is the SMILES notation for methyl 3-[2-(1,4-dimethyl-1,4-diazepan-2-yl)-1,3-thiazol-4-yl]propanoate?
The canonical SMILES for methyl 3-[2-(1,4-dimethyl-1,4-diazepan-2-yl)-1,3-thiazol-4-yl]propanoate is COC(=O)CCc1csc(C2CN(C)CCCN2C)n1.
What is the InChIKey of methyl 3-[2-(1,4-dimethyl-1,4-diazepan-2-yl)-1,3-thiazol-4-yl]propanoate?
The InChIKey is PLSPAYUWMCSIPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O2S/c1-16-7-4-8-17(2)12(9-16)14-15-11(10-20-14)5-6-13(18)19-3/h10,12H,4-9H2,1-3H3.
What are the key properties of methyl 3-[2-(1,4-dimethyl-1,4-diazepan-2-yl)-1,3-thiazol-4-yl]propanoate?
methyl 3-[2-(1,4-dimethyl-1,4-diazepan-2-yl)-1,3-thiazol-4-yl]propanoate has a molecular weight of 297.42 g/mol, XLogP of 1.56, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(1,4-dimethyl-1,4-diazepan-2-yl)-1,3-thiazol-4-yl]propanoate is sourced from PubChem (CID 107039750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).