ethyl 2-[[cyclopropyl-[(3S)-3,5,5-trimethylhexanoyl]amino]methyl]-1,3-thiazole-4-carboxylate

C19H30N2O3S — CID 7271046

IUPACethyl 2-[[cyclopropyl-[(3S)-3,5,5-trimethylhexanoyl]amino]methyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(CN(C(=O)C[C@@H](C)CC(C)(C)C)C2CC2)n1
InChIInChI=1S/C19H30N2O3S/c1-6-24-18(23)15-12-25-16(20-15)11-21(14-7-8-14)17(22)9-13(2)10-19(3,4)5/h12-14H,6-11H2,1-5H3/t13-/m1/s1
InChIKeyYIEMSCRTOLZGRV-CYBMUJFWSA-N
MW366.53 g/mol
LogP4.27
Rot. Bonds8

About ethyl 2-[[cyclopropyl-[(3S)-3,5,5-trimethylhexanoyl]amino]methyl]-1,3-thiazole-4-carboxylate

ethyl 2-[[cyclopropyl-[(3S)-3,5,5-trimethylhexanoyl]amino]methyl]-1,3-thiazole-4-carboxylate (PubChem CID 7271046) has the molecular formula C19H30N2O3S and a molecular weight of 366.53 g/mol. Its IUPAC name is ethyl 2-[[cyclopropyl-[(3S)-3,5,5-trimethylhexanoyl]amino]methyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[cyclopropyl-[(3S)-3,5,5-trimethylhexanoyl]amino]methyl]-1,3-thiazole-4-carboxylate
PubChem CID7271046
Molecular FormulaC19H30N2O3S
Molecular Weight366.53 g/mol
Exact Mass366.20
IUPAC Nameethyl 2-[[cyclopropyl-[(3S)-3,5,5-trimethylhexanoyl]amino]methyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(CN(C(=O)C[C@@H](C)CC(C)(C)C)C2CC2)n1
InChIInChI=1S/C19H30N2O3S/c1-6-24-18(23)15-12-25-16(20-15)11-21(14-7-8-14)17(22)9-13(2)10-19(3,4)5/h12-14H,6-11H2,1-5H3/t13-/m1/s1
InChIKeyYIEMSCRTOLZGRV-CYBMUJFWSA-N
XLogP4.27
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.53
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[[cyclopropyl-[(3S)-3,5,5-trimethylhexanoyl]amino]methyl]-1,3-thiazole-4-carboxylate with MolForge

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Related Compounds

ethyl 2-[[cyclopropyl-[(2S)-2-phenylbutanoyl]amino]methyl]-1,3-thiazole-4-carboxylate
CID 1196790
methyl 2-[[cyclopropyl(3,3-dimethylbutanoyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 810952
ethyl 2-[[cyclopropyl-[(2,6-dimethylphenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylate
CID 1198331
methyl 2-[[propyl(3,5,5-trimethylhexanoyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 5034385
ethyl 2-[[(4-tert-butylbenzoyl)-cyclohexylamino]methyl]-1,3-thiazole-4-carboxylate
CID 4024013
ethyl 2-[[tert-butyl(2-chloropropanoyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 42768162
ethyl 2-[[cyclopropyl-(4-phenylbenzoyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 3933971
ethyl 2-[[cyclohexyl-[(2R)-2-ethylhexanoyl]amino]methyl]-1,3-thiazole-4-carboxylate
CID 7360649
ethyl 2-[[cyclopropyl-[(4-methylsulfanylphenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylate
CID 1198335
ethyl 2-[[cyclohexyl(thiophene-2-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 1196655
methyl 2-[[3-cyclopentylpropanoyl(cyclopropyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 42766827
N-propan-2-yl-2-[[propan-2-yl-[(3S)-3,5,5-trimethylhexanoyl]amino]methyl]-1,3-thiazole-4-carboxamide
CID 7397194

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[cyclopropyl-[(3S)-3,5,5-trimethylhexanoyl]amino]methyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[[cyclopropyl-[(3S)-3,5,5-trimethylhexanoyl]amino]methyl]-1,3-thiazole-4-carboxylate (CID 7271046) is ethyl 2-[[cyclopropyl-[(3S)-3,5,5-trimethylhexanoyl]amino]methyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[[cyclopropyl-[(3S)-3,5,5-trimethylhexanoyl]amino]methyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[[cyclopropyl-[(3S)-3,5,5-trimethylhexanoyl]amino]methyl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(CN(C(=O)C[C@@H](C)CC(C)(C)C)C2CC2)n1.
What is the InChIKey of ethyl 2-[[cyclopropyl-[(3S)-3,5,5-trimethylhexanoyl]amino]methyl]-1,3-thiazole-4-carboxylate?
The InChIKey is YIEMSCRTOLZGRV-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H30N2O3S/c1-6-24-18(23)15-12-25-16(20-15)11-21(14-7-8-14)17(22)9-13(2)10-19(3,4)5/h12-14H,6-11H2,1-5H3/t13-/m1/s1.
What are the key properties of ethyl 2-[[cyclopropyl-[(3S)-3,5,5-trimethylhexanoyl]amino]methyl]-1,3-thiazole-4-carboxylate?
ethyl 2-[[cyclopropyl-[(3S)-3,5,5-trimethylhexanoyl]amino]methyl]-1,3-thiazole-4-carboxylate has a molecular weight of 366.53 g/mol, XLogP of 4.27, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[cyclopropyl-[(3S)-3,5,5-trimethylhexanoyl]amino]methyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 7271046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).