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

C15H21ClN4O2S — CID 133477609

IUPACmethyl 2-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethylamino]-4-chloro-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NC(C)c2cn(C(C)(C)C)nc2C)nc1Cl
InChIInChI=1S/C15H21ClN4O2S/c1-8(10-7-20(15(3,4)5)19-9(10)2)17-14-18-12(16)11(23-14)13(21)22-6/h7-8H,1-6H3,(H,17,18)
InChIKeyVGRCMDKFNHWOJQ-UHFFFAOYSA-N
MW356.88 g/mol
LogP4.02
Rot. Bonds4

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

methyl 2-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethylamino]-4-chloro-1,3-thiazole-5-carboxylate (PubChem CID 133477609) has the molecular formula C15H21ClN4O2S and a molecular weight of 356.88 g/mol. Its IUPAC name is methyl 2-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethylamino]-4-chloro-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethylamino]-4-chloro-1,3-thiazole-5-carboxylate
PubChem CID133477609
Molecular FormulaC15H21ClN4O2S
Molecular Weight356.88 g/mol
Exact Mass356.11
IUPAC Namemethyl 2-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethylamino]-4-chloro-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NC(C)c2cn(C(C)(C)C)nc2C)nc1Cl
InChIInChI=1S/C15H21ClN4O2S/c1-8(10-7-20(15(3,4)5)19-9(10)2)17-14-18-12(16)11(23-14)13(21)22-6/h7-8H,1-6H3,(H,17,18)
InChIKeyVGRCMDKFNHWOJQ-UHFFFAOYSA-N
XLogP4.02
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.88
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethylamino]-4-chloro-1,3-thiazole-5-carboxylate with MolForge

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Related Compounds

methyl 4-chloro-2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-1,3-thiazole-5-carboxylate
CID 62119442
methyl 4-chloro-2-(propan-2-ylamino)-1,3-thiazole-5-carboxylate
CID 60844910
methyl 4-chloro-2-[1-(5-methylfuran-2-yl)ethylamino]-1,3-thiazole-5-carboxylate
CID 61478614
methyl 4-chloro-2-[[(2R)-2-hydroxypropyl]amino]-1,3-thiazole-5-carboxylate
CID 93314166
methyl 4-chloro-2-[1-(4-methylsulfonylphenyl)ethylamino]-1,3-thiazole-5-carboxylate
CID 51124729
methyl 4-chloro-2-(1-ethylsulfanylpropan-2-ylamino)-1,3-thiazole-5-carboxylate
CID 115886104
methyl 4-chloro-2-(2,3-dimethylbutylamino)-1,3-thiazole-5-carboxylate
CID 64597021
methyl 4-chloro-2-[(1-oxo-1-piperidin-1-ylpropan-2-yl)amino]-1,3-thiazole-5-carboxylate
CID 115885993
methyl 4-chloro-2-(1-hydroxybutan-2-ylamino)-1,3-thiazole-5-carboxylate
CID 60844917
methyl 4-chloro-2-(heptan-2-ylamino)-1,3-thiazole-5-carboxylate
CID 54955467
methyl 2-[(1-anilino-1-oxopropan-2-yl)amino]-4-chloro-1,3-thiazole-5-carboxylate
CID 133310996
methyl 4-chloro-2-[(2,2-difluoro-3-hydroxypropyl)amino]-1,3-thiazole-5-carboxylate
CID 104858522

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethylamino]-4-chloro-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethylamino]-4-chloro-1,3-thiazole-5-carboxylate (CID 133477609) is methyl 2-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethylamino]-4-chloro-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethylamino]-4-chloro-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethylamino]-4-chloro-1,3-thiazole-5-carboxylate is COC(=O)c1sc(NC(C)c2cn(C(C)(C)C)nc2C)nc1Cl.
What is the InChIKey of methyl 2-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethylamino]-4-chloro-1,3-thiazole-5-carboxylate?
The InChIKey is VGRCMDKFNHWOJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN4O2S/c1-8(10-7-20(15(3,4)5)19-9(10)2)17-14-18-12(16)11(23-14)13(21)22-6/h7-8H,1-6H3,(H,17,18).
What are the key properties of methyl 2-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethylamino]-4-chloro-1,3-thiazole-5-carboxylate?
methyl 2-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethylamino]-4-chloro-1,3-thiazole-5-carboxylate has a molecular weight of 356.88 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethylamino]-4-chloro-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 133477609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).