[(2R)-1-[cyclohexyl(1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl] (E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate

C19H23N3O3S2 — CID 42295621

IUPAC[(2R)-1-[cyclohexyl(1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl] (E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate
SMILESCc1nc(/C=C/C(=O)O[C@H](C)C(=O)N(c2nccs2)C2CCCCC2)cs1
InChIInChI=1S/C19H23N3O3S2/c1-13(25-17(23)9-8-15-12-27-14(2)21-15)18(24)22(19-20-10-11-26-19)16-6-4-3-5-7-16/h8-13,16H,3-7H2,1-2H3/b9-8+/t13-/m1/s1
InChIKeyKLDFYKWKJVPVAR-MMQHEFTJSA-N
MW405.55 g/mol
LogP4.22
Rot. Bonds6

About [(2R)-1-[cyclohexyl(1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl] (E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate

[(2R)-1-[cyclohexyl(1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl] (E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate (PubChem CID 42295621) has the molecular formula C19H23N3O3S2 and a molecular weight of 405.55 g/mol. Its IUPAC name is [(2R)-1-[cyclohexyl(1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl] (E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate.

Molecular Properties

Compound Name[(2R)-1-[cyclohexyl(1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl] (E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate
PubChem CID42295621
Molecular FormulaC19H23N3O3S2
Molecular Weight405.55 g/mol
Exact Mass405.12
IUPAC Name[(2R)-1-[cyclohexyl(1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl] (E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate
SMILESCc1nc(/C=C/C(=O)O[C@H](C)C(=O)N(c2nccs2)C2CCCCC2)cs1
InChIInChI=1S/C19H23N3O3S2/c1-13(25-17(23)9-8-15-12-27-14(2)21-15)18(24)22(19-20-10-11-26-19)16-6-4-3-5-7-16/h8-13,16H,3-7H2,1-2H3/b9-8+/t13-/m1/s1
InChIKeyKLDFYKWKJVPVAR-MMQHEFTJSA-N
XLogP4.22
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.55
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[1-[cyclohexyl(1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl] (E)-3-(5-methylfuran-2-yl)prop-2-enoate
CID 18267986
[1-[cyclohexyl(1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 55495121
[1-[cyclohexyl(1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl] 2-methoxypyridine-3-carboxylate
CID 55556532
[1-[cyclohexyl(1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl] 2-[cyclohexyl(methyl)carbamoyl]benzoate
CID 24596831
[1-[cyclohexyl(1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate
CID 55493517
[1-[cyclohexyl(1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl] 6-morpholin-4-ylpyridine-3-carboxylate
CID 24600777
[1-[cyclohexyl(1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl] 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate
CID 55497682
[1-[cyclohexyl(1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 42932154
[1-[cyclohexyl(1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl] 4-chloro-3-methylsulfonylbenzoate
CID 55486499
[1-[cyclohexyl(1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
CID 55487043
N-cyclohexyl-2-[(2-hydroxy-2-methylpropyl)-methylamino]-N-(1,3-thiazol-2-yl)propanamide
CID 111750446
[1-[cyclohexyl(1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate
CID 55487268

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[cyclohexyl(1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl] (E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate?
The IUPAC name of [(2R)-1-[cyclohexyl(1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl] (E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate (CID 42295621) is [(2R)-1-[cyclohexyl(1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl] (E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate.
What is the SMILES notation for [(2R)-1-[cyclohexyl(1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl] (E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate?
The canonical SMILES for [(2R)-1-[cyclohexyl(1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl] (E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate is Cc1nc(/C=C/C(=O)O[C@H](C)C(=O)N(c2nccs2)C2CCCCC2)cs1.
What is the InChIKey of [(2R)-1-[cyclohexyl(1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl] (E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate?
The InChIKey is KLDFYKWKJVPVAR-MMQHEFTJSA-N. The full InChI is InChI=1S/C19H23N3O3S2/c1-13(25-17(23)9-8-15-12-27-14(2)21-15)18(24)22(19-20-10-11-26-19)16-6-4-3-5-7-16/h8-13,16H,3-7H2,1-2H3/b9-8+/t13-/m1/s1.
What are the key properties of [(2R)-1-[cyclohexyl(1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl] (E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate?
[(2R)-1-[cyclohexyl(1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl] (E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate has a molecular weight of 405.55 g/mol, XLogP of 4.22, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[cyclohexyl(1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl] (E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate is sourced from PubChem (CID 42295621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).