4-chloro-2-[(1-ethylpiperidin-4-yl)-methylamino]-1,3-thiazole-5-carboxylic acid

C12H18ClN3O2S — CID 80687645

IUPAC4-chloro-2-[(1-ethylpiperidin-4-yl)-methylamino]-1,3-thiazole-5-carboxylic acid
SMILESCCN1CCC(N(C)c2nc(Cl)c(C(=O)O)s2)CC1
InChIInChI=1S/C12H18ClN3O2S/c1-3-16-6-4-8(5-7-16)15(2)12-14-10(13)9(19-12)11(17)18/h8H,3-7H2,1-2H3,(H,17,18)
InChIKeyDZPINFQSXAXVBF-UHFFFAOYSA-N
MW303.81 g/mol
LogP2.42
Rot. Bonds4

About 4-chloro-2-[(1-ethylpiperidin-4-yl)-methylamino]-1,3-thiazole-5-carboxylic acid

4-chloro-2-[(1-ethylpiperidin-4-yl)-methylamino]-1,3-thiazole-5-carboxylic acid (PubChem CID 80687645) has the molecular formula C12H18ClN3O2S and a molecular weight of 303.81 g/mol. Its IUPAC name is 4-chloro-2-[(1-ethylpiperidin-4-yl)-methylamino]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-chloro-2-[(1-ethylpiperidin-4-yl)-methylamino]-1,3-thiazole-5-carboxylic acid
PubChem CID80687645
Molecular FormulaC12H18ClN3O2S
Molecular Weight303.81 g/mol
Exact Mass303.08
IUPAC Name4-chloro-2-[(1-ethylpiperidin-4-yl)-methylamino]-1,3-thiazole-5-carboxylic acid
SMILESCCN1CCC(N(C)c2nc(Cl)c(C(=O)O)s2)CC1
InChIInChI=1S/C12H18ClN3O2S/c1-3-16-6-4-8(5-7-16)15(2)12-14-10(13)9(19-12)11(17)18/h8H,3-7H2,1-2H3,(H,17,18)
InChIKeyDZPINFQSXAXVBF-UHFFFAOYSA-N
XLogP2.42
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.81
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(1-ethylpiperidin-4-yl)-methylamino]-4-propan-2-yl-1,3-thiazole-5-carboxylic acid
CID 79396706
methyl 4-chloro-2-[methyl-(1-methylpiperidin-4-yl)amino]-1,3-thiazole-5-carboxylate
CID 54926723
4-chloro-2-[ethyl(methyl)amino]-1,3-thiazole-5-carboxylic acid
CID 80687541
2-[cyclopentyl(methyl)amino]-4-ethyl-1,3-thiazole-5-carboxylic acid
CID 62764075
methyl 4-chloro-2-[(4-ethylcyclohexyl)-methylamino]-1,3-thiazole-5-carboxylate
CID 61450285
4-chloro-2-[methyl(4-methylpentan-2-yl)amino]-1,3-thiazole-5-carboxylic acid
CID 80688200
2-[(4-ethylcyclohexyl)-methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 62765134
4-tert-butyl-2-[cycloheptyl(methyl)amino]-1,3-thiazole-5-carboxylic acid
CID 63514616
methyl 2-[(1-ethylpiperidin-4-yl)-methylamino]-1,3-thiazole-5-carboxylate
CID 80571032
4-methyl-2-[methyl(oxan-4-yl)amino]-1,3-thiazole-5-carboxylic acid
CID 62764084
2,6-dichloro-N-(1-ethylpiperidin-4-yl)-N-methylpyridine-3-carboxamide
CID 106993273
N-(1-ethylpiperidin-4-yl)-N,4-dimethyl-5-[1-(methylamino)ethyl]-1,3-thiazol-2-amine
CID 62754118

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(1-ethylpiperidin-4-yl)-methylamino]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-chloro-2-[(1-ethylpiperidin-4-yl)-methylamino]-1,3-thiazole-5-carboxylic acid (CID 80687645) is 4-chloro-2-[(1-ethylpiperidin-4-yl)-methylamino]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-chloro-2-[(1-ethylpiperidin-4-yl)-methylamino]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-chloro-2-[(1-ethylpiperidin-4-yl)-methylamino]-1,3-thiazole-5-carboxylic acid is CCN1CCC(N(C)c2nc(Cl)c(C(=O)O)s2)CC1.
What is the InChIKey of 4-chloro-2-[(1-ethylpiperidin-4-yl)-methylamino]-1,3-thiazole-5-carboxylic acid?
The InChIKey is DZPINFQSXAXVBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3O2S/c1-3-16-6-4-8(5-7-16)15(2)12-14-10(13)9(19-12)11(17)18/h8H,3-7H2,1-2H3,(H,17,18).
What are the key properties of 4-chloro-2-[(1-ethylpiperidin-4-yl)-methylamino]-1,3-thiazole-5-carboxylic acid?
4-chloro-2-[(1-ethylpiperidin-4-yl)-methylamino]-1,3-thiazole-5-carboxylic acid has a molecular weight of 303.81 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(1-ethylpiperidin-4-yl)-methylamino]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 80687645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).