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

C14H23N3O3S — CID 107509303

IUPAC2-[4-[(dimethylamino)methyl]piperidin-1-yl]-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid
SMILESCOCc1nc(N2CCC(CN(C)C)CC2)sc1C(=O)O
InChIInChI=1S/C14H23N3O3S/c1-16(2)8-10-4-6-17(7-5-10)14-15-11(9-20-3)12(21-14)13(18)19/h10H,4-9H2,1-3H3,(H,18,19)
InChIKeyXMRCZSCGCIGMBW-UHFFFAOYSA-N
MW313.42 g/mol
LogP1.77
Rot. Bonds6

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

2-[4-[(dimethylamino)methyl]piperidin-1-yl]-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid (PubChem CID 107509303) has the molecular formula C14H23N3O3S and a molecular weight of 313.42 g/mol. Its IUPAC name is 2-[4-[(dimethylamino)methyl]piperidin-1-yl]-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[4-[(dimethylamino)methyl]piperidin-1-yl]-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid
PubChem CID107509303
Molecular FormulaC14H23N3O3S
Molecular Weight313.42 g/mol
Exact Mass313.15
IUPAC Name2-[4-[(dimethylamino)methyl]piperidin-1-yl]-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid
SMILESCOCc1nc(N2CCC(CN(C)C)CC2)sc1C(=O)O
InChIInChI=1S/C14H23N3O3S/c1-16(2)8-10-4-6-17(7-5-10)14-15-11(9-20-3)12(21-14)13(18)19/h10H,4-9H2,1-3H3,(H,18,19)
InChIKeyXMRCZSCGCIGMBW-UHFFFAOYSA-N
XLogP1.77
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(dimethylamino)methyl]piperidin-1-yl]-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[4-[(dimethylamino)methyl]piperidin-1-yl]-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid (CID 107509303) is 2-[4-[(dimethylamino)methyl]piperidin-1-yl]-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[4-[(dimethylamino)methyl]piperidin-1-yl]-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[4-[(dimethylamino)methyl]piperidin-1-yl]-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid is COCc1nc(N2CCC(CN(C)C)CC2)sc1C(=O)O.
What is the InChIKey of 2-[4-[(dimethylamino)methyl]piperidin-1-yl]-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is XMRCZSCGCIGMBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O3S/c1-16(2)8-10-4-6-17(7-5-10)14-15-11(9-20-3)12(21-14)13(18)19/h10H,4-9H2,1-3H3,(H,18,19).
What are the key properties of 2-[4-[(dimethylamino)methyl]piperidin-1-yl]-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid?
2-[4-[(dimethylamino)methyl]piperidin-1-yl]-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 313.42 g/mol, XLogP of 1.77, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(dimethylamino)methyl]piperidin-1-yl]-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 107509303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).