methyl 4-chloro-2-[1-(oxan-4-yl)ethylamino]-1,3-thiazole-5-carboxylate

C12H17ClN2O3S — CID 103768475

IUPACmethyl 4-chloro-2-[1-(oxan-4-yl)ethylamino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NC(C)C2CCOCC2)nc1Cl
InChIInChI=1S/C12H17ClN2O3S/c1-7(8-3-5-18-6-4-8)14-12-15-10(13)9(19-12)11(16)17-2/h7-8H,3-6H2,1-2H3,(H,14,15)
InChIKeyFDDCBWVFWDYWKB-UHFFFAOYSA-N
MW304.80 g/mol
LogP2.81
Rot. Bonds4

About methyl 4-chloro-2-[1-(oxan-4-yl)ethylamino]-1,3-thiazole-5-carboxylate

methyl 4-chloro-2-[1-(oxan-4-yl)ethylamino]-1,3-thiazole-5-carboxylate (PubChem CID 103768475) has the molecular formula C12H17ClN2O3S and a molecular weight of 304.80 g/mol. Its IUPAC name is methyl 4-chloro-2-[1-(oxan-4-yl)ethylamino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-2-[1-(oxan-4-yl)ethylamino]-1,3-thiazole-5-carboxylate
PubChem CID103768475
Molecular FormulaC12H17ClN2O3S
Molecular Weight304.80 g/mol
Exact Mass304.06
IUPAC Namemethyl 4-chloro-2-[1-(oxan-4-yl)ethylamino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NC(C)C2CCOCC2)nc1Cl
InChIInChI=1S/C12H17ClN2O3S/c1-7(8-3-5-18-6-4-8)14-12-15-10(13)9(19-12)11(16)17-2/h7-8H,3-6H2,1-2H3,(H,14,15)
InChIKeyFDDCBWVFWDYWKB-UHFFFAOYSA-N
XLogP2.81
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.80
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-chloro-2-(oxan-4-ylmethylamino)-1,3-thiazole-5-carboxylate
CID 62350309
methyl 4-chloro-2-(propan-2-ylamino)-1,3-thiazole-5-carboxylate
CID 60844910
methyl 4-chloro-2-[(1-oxo-1-piperidin-1-ylpropan-2-yl)amino]-1,3-thiazole-5-carboxylate
CID 115885993
methyl 2-[(1-anilino-1-oxopropan-2-yl)amino]-4-chloro-1,3-thiazole-5-carboxylate
CID 133310996
methyl 4-chloro-2-[1-(5-methylfuran-2-yl)ethylamino]-1,3-thiazole-5-carboxylate
CID 61478614
methyl 4-chloro-2-[(2,2-dimethyloxan-4-yl)amino]-1,3-thiazole-5-carboxylate
CID 113336621
methyl 4-chloro-2-(cyclohexylamino)-1,3-thiazole-5-carboxylate
CID 47257578
methyl 4-chloro-2-[(2-cyclopropyloxolan-3-yl)amino]-1,3-thiazole-5-carboxylate
CID 113341175
methyl 4-chloro-2-[(4-hydroxyoxan-4-yl)methylamino]-1,3-thiazole-5-carboxylate
CID 79003353
methyl 4-chloro-2-(1-hydroxybutan-2-ylamino)-1,3-thiazole-5-carboxylate
CID 60844917
methyl 4-chloro-2-(1-ethylsulfanylpropan-2-ylamino)-1,3-thiazole-5-carboxylate
CID 115886104
methyl 4-chloro-2-(heptan-2-ylamino)-1,3-thiazole-5-carboxylate
CID 54955467

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-2-[1-(oxan-4-yl)ethylamino]-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 4-chloro-2-[1-(oxan-4-yl)ethylamino]-1,3-thiazole-5-carboxylate (CID 103768475) is methyl 4-chloro-2-[1-(oxan-4-yl)ethylamino]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 4-chloro-2-[1-(oxan-4-yl)ethylamino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 4-chloro-2-[1-(oxan-4-yl)ethylamino]-1,3-thiazole-5-carboxylate is COC(=O)c1sc(NC(C)C2CCOCC2)nc1Cl.
What is the InChIKey of methyl 4-chloro-2-[1-(oxan-4-yl)ethylamino]-1,3-thiazole-5-carboxylate?
The InChIKey is FDDCBWVFWDYWKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O3S/c1-7(8-3-5-18-6-4-8)14-12-15-10(13)9(19-12)11(16)17-2/h7-8H,3-6H2,1-2H3,(H,14,15).
What are the key properties of methyl 4-chloro-2-[1-(oxan-4-yl)ethylamino]-1,3-thiazole-5-carboxylate?
methyl 4-chloro-2-[1-(oxan-4-yl)ethylamino]-1,3-thiazole-5-carboxylate has a molecular weight of 304.80 g/mol, XLogP of 2.81, 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-[1-(oxan-4-yl)ethylamino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 103768475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).