(5-chloropyridin-3-yl) 2-[cyclohexyl(methyl)amino]-1,3-thiazole-4-carboxylate

C16H18ClN3O2S — CID 176516510

IUPAC(5-chloropyridin-3-yl) 2-[cyclohexyl(methyl)amino]-1,3-thiazole-4-carboxylate
SMILESCN(c1nc(C(=O)Oc2cncc(Cl)c2)cs1)C1CCCCC1
InChIInChI=1S/C16H18ClN3O2S/c1-20(12-5-3-2-4-6-12)16-19-14(10-23-16)15(21)22-13-7-11(17)8-18-9-13/h7-10,12H,2-6H2,1H3
InChIKeyQEDPJUNQAYECCT-UHFFFAOYSA-N
MW351.86 g/mol
LogP4.18
Rot. Bonds4

About (5-chloropyridin-3-yl) 2-[cyclohexyl(methyl)amino]-1,3-thiazole-4-carboxylate

(5-chloropyridin-3-yl) 2-[cyclohexyl(methyl)amino]-1,3-thiazole-4-carboxylate (PubChem CID 176516510) has the molecular formula C16H18ClN3O2S and a molecular weight of 351.86 g/mol. Its IUPAC name is (5-chloropyridin-3-yl) 2-[cyclohexyl(methyl)amino]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name(5-chloropyridin-3-yl) 2-[cyclohexyl(methyl)amino]-1,3-thiazole-4-carboxylate
PubChem CID176516510
Molecular FormulaC16H18ClN3O2S
Molecular Weight351.86 g/mol
Exact Mass351.08
IUPAC Name(5-chloropyridin-3-yl) 2-[cyclohexyl(methyl)amino]-1,3-thiazole-4-carboxylate
SMILESCN(c1nc(C(=O)Oc2cncc(Cl)c2)cs1)C1CCCCC1
InChIInChI=1S/C16H18ClN3O2S/c1-20(12-5-3-2-4-6-12)16-19-14(10-23-16)15(21)22-13-7-11(17)8-18-9-13/h7-10,12H,2-6H2,1H3
InChIKeyQEDPJUNQAYECCT-UHFFFAOYSA-N
XLogP4.18
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.86
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5-chloropyridin-3-yl) 2-[cyclohexyl(methyl)amino]-1,3-thiazole-4-carboxylate?
The IUPAC name of (5-chloropyridin-3-yl) 2-[cyclohexyl(methyl)amino]-1,3-thiazole-4-carboxylate (CID 176516510) is (5-chloropyridin-3-yl) 2-[cyclohexyl(methyl)amino]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for (5-chloropyridin-3-yl) 2-[cyclohexyl(methyl)amino]-1,3-thiazole-4-carboxylate?
The canonical SMILES for (5-chloropyridin-3-yl) 2-[cyclohexyl(methyl)amino]-1,3-thiazole-4-carboxylate is CN(c1nc(C(=O)Oc2cncc(Cl)c2)cs1)C1CCCCC1.
What is the InChIKey of (5-chloropyridin-3-yl) 2-[cyclohexyl(methyl)amino]-1,3-thiazole-4-carboxylate?
The InChIKey is QEDPJUNQAYECCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O2S/c1-20(12-5-3-2-4-6-12)16-19-14(10-23-16)15(21)22-13-7-11(17)8-18-9-13/h7-10,12H,2-6H2,1H3.
What are the key properties of (5-chloropyridin-3-yl) 2-[cyclohexyl(methyl)amino]-1,3-thiazole-4-carboxylate?
(5-chloropyridin-3-yl) 2-[cyclohexyl(methyl)amino]-1,3-thiazole-4-carboxylate has a molecular weight of 351.86 g/mol, XLogP of 4.18, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloropyridin-3-yl) 2-[cyclohexyl(methyl)amino]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 176516510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).