methyl 4-chloro-2-[[(3S)-1-(4-fluoro-2-methylphenyl)piperidin-3-yl]amino]-1,3-thiazole-5-carboxylate

C17H19ClFN3O2S — CID 99808870

IUPACmethyl 4-chloro-2-[[(3S)-1-(4-fluoro-2-methylphenyl)piperidin-3-yl]amino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(N[C@H]2CCCN(c3ccc(F)cc3C)C2)nc1Cl
InChIInChI=1S/C17H19ClFN3O2S/c1-10-8-11(19)5-6-13(10)22-7-3-4-12(9-22)20-17-21-15(18)14(25-17)16(23)24-2/h5-6,8,12H,3-4,7,9H2,1-2H3,(H,20,21)/t12-/m0/s1
InChIKeyUKJHKADKPLVAPV-LBPRGKRZSA-N
MW383.88 g/mol
LogP4.11
Rot. Bonds4

About methyl 4-chloro-2-[[(3S)-1-(4-fluoro-2-methylphenyl)piperidin-3-yl]amino]-1,3-thiazole-5-carboxylate

methyl 4-chloro-2-[[(3S)-1-(4-fluoro-2-methylphenyl)piperidin-3-yl]amino]-1,3-thiazole-5-carboxylate (PubChem CID 99808870) has the molecular formula C17H19ClFN3O2S and a molecular weight of 383.88 g/mol. Its IUPAC name is methyl 4-chloro-2-[[(3S)-1-(4-fluoro-2-methylphenyl)piperidin-3-yl]amino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-2-[[(3S)-1-(4-fluoro-2-methylphenyl)piperidin-3-yl]amino]-1,3-thiazole-5-carboxylate
PubChem CID99808870
Molecular FormulaC17H19ClFN3O2S
Molecular Weight383.88 g/mol
Exact Mass383.09
IUPAC Namemethyl 4-chloro-2-[[(3S)-1-(4-fluoro-2-methylphenyl)piperidin-3-yl]amino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(N[C@H]2CCCN(c3ccc(F)cc3C)C2)nc1Cl
InChIInChI=1S/C17H19ClFN3O2S/c1-10-8-11(19)5-6-13(10)22-7-3-4-12(9-22)20-17-21-15(18)14(25-17)16(23)24-2/h5-6,8,12H,3-4,7,9H2,1-2H3,(H,20,21)/t12-/m0/s1
InChIKeyUKJHKADKPLVAPV-LBPRGKRZSA-N
XLogP4.11
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.88
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-2-[[(3S)-1-(4-fluoro-2-methylphenyl)piperidin-3-yl]amino]-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 4-chloro-2-[[(3S)-1-(4-fluoro-2-methylphenyl)piperidin-3-yl]amino]-1,3-thiazole-5-carboxylate (CID 99808870) is methyl 4-chloro-2-[[(3S)-1-(4-fluoro-2-methylphenyl)piperidin-3-yl]amino]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 4-chloro-2-[[(3S)-1-(4-fluoro-2-methylphenyl)piperidin-3-yl]amino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 4-chloro-2-[[(3S)-1-(4-fluoro-2-methylphenyl)piperidin-3-yl]amino]-1,3-thiazole-5-carboxylate is COC(=O)c1sc(N[C@H]2CCCN(c3ccc(F)cc3C)C2)nc1Cl.
What is the InChIKey of methyl 4-chloro-2-[[(3S)-1-(4-fluoro-2-methylphenyl)piperidin-3-yl]amino]-1,3-thiazole-5-carboxylate?
The InChIKey is UKJHKADKPLVAPV-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H19ClFN3O2S/c1-10-8-11(19)5-6-13(10)22-7-3-4-12(9-22)20-17-21-15(18)14(25-17)16(23)24-2/h5-6,8,12H,3-4,7,9H2,1-2H3,(H,20,21)/t12-/m0/s1.
What are the key properties of methyl 4-chloro-2-[[(3S)-1-(4-fluoro-2-methylphenyl)piperidin-3-yl]amino]-1,3-thiazole-5-carboxylate?
methyl 4-chloro-2-[[(3S)-1-(4-fluoro-2-methylphenyl)piperidin-3-yl]amino]-1,3-thiazole-5-carboxylate has a molecular weight of 383.88 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-2-[[(3S)-1-(4-fluoro-2-methylphenyl)piperidin-3-yl]amino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 99808870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).