2-[1-(dimethylamino)propan-2-yl-ethylamino]-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid

C13H23N3O3S — CID 107509465

IUPAC2-[1-(dimethylamino)propan-2-yl-ethylamino]-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid
SMILESCCN(c1nc(COC)c(C(=O)O)s1)C(C)CN(C)C
InChIInChI=1S/C13H23N3O3S/c1-6-16(9(2)7-15(3)4)13-14-10(8-19-5)11(20-13)12(17)18/h9H,6-8H2,1-5H3,(H,17,18)
InChIKeyOWSMEOYEFCPNMQ-UHFFFAOYSA-N
MW301.41 g/mol
LogP1.76
Rot. Bonds8

About 2-[1-(dimethylamino)propan-2-yl-ethylamino]-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid

2-[1-(dimethylamino)propan-2-yl-ethylamino]-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid (PubChem CID 107509465) has the molecular formula C13H23N3O3S and a molecular weight of 301.41 g/mol. Its IUPAC name is 2-[1-(dimethylamino)propan-2-yl-ethylamino]-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[1-(dimethylamino)propan-2-yl-ethylamino]-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid
PubChem CID107509465
Molecular FormulaC13H23N3O3S
Molecular Weight301.41 g/mol
Exact Mass301.15
IUPAC Name2-[1-(dimethylamino)propan-2-yl-ethylamino]-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid
SMILESCCN(c1nc(COC)c(C(=O)O)s1)C(C)CN(C)C
InChIInChI=1S/C13H23N3O3S/c1-6-16(9(2)7-15(3)4)13-14-10(8-19-5)11(20-13)12(17)18/h9H,6-8H2,1-5H3,(H,17,18)
InChIKeyOWSMEOYEFCPNMQ-UHFFFAOYSA-N
XLogP1.76
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(dimethylamino)propan-2-yl-ethylamino]-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[1-(dimethylamino)propan-2-yl-ethylamino]-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid (CID 107509465) is 2-[1-(dimethylamino)propan-2-yl-ethylamino]-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[1-(dimethylamino)propan-2-yl-ethylamino]-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[1-(dimethylamino)propan-2-yl-ethylamino]-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid is CCN(c1nc(COC)c(C(=O)O)s1)C(C)CN(C)C.
What is the InChIKey of 2-[1-(dimethylamino)propan-2-yl-ethylamino]-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is OWSMEOYEFCPNMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O3S/c1-6-16(9(2)7-15(3)4)13-14-10(8-19-5)11(20-13)12(17)18/h9H,6-8H2,1-5H3,(H,17,18).
What are the key properties of 2-[1-(dimethylamino)propan-2-yl-ethylamino]-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid?
2-[1-(dimethylamino)propan-2-yl-ethylamino]-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 301.41 g/mol, XLogP of 1.76, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(dimethylamino)propan-2-yl-ethylamino]-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 107509465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).