ethyl (E)-3-[2-[[1-(cyclohexylmethyl)pyrrol-3-yl]amino]-1,3-thiazol-4-yl]prop-2-enoate;hydrochloride

C19H26ClN3O2S — CID 175249652

IUPACethyl (E)-3-[2-[[1-(cyclohexylmethyl)pyrrol-3-yl]amino]-1,3-thiazol-4-yl]prop-2-enoate;hydrochloride
SMILESCCOC(=O)/C=C/c1csc(Nc2ccn(CC3CCCCC3)c2)n1.Cl
InChIInChI=1S/C19H25N3O2S.ClH/c1-2-24-18(23)9-8-17-14-25-19(21-17)20-16-10-11-22(13-16)12-15-6-4-3-5-7-15;/h8-11,13-15H,2-7,12H2,1H3,(H,20,21);1H/b9-8+;
InChIKeyOPEFWAUAPSXNNC-HRNDJLQDSA-N
MW395.96 g/mol
LogP5.27
Rot. Bonds7

About ethyl (E)-3-[2-[[1-(cyclohexylmethyl)pyrrol-3-yl]amino]-1,3-thiazol-4-yl]prop-2-enoate;hydrochloride

ethyl (E)-3-[2-[[1-(cyclohexylmethyl)pyrrol-3-yl]amino]-1,3-thiazol-4-yl]prop-2-enoate;hydrochloride (PubChem CID 175249652) has the molecular formula C19H26ClN3O2S and a molecular weight of 395.96 g/mol. Its IUPAC name is ethyl (E)-3-[2-[[1-(cyclohexylmethyl)pyrrol-3-yl]amino]-1,3-thiazol-4-yl]prop-2-enoate;hydrochloride.

Molecular Properties

Compound Nameethyl (E)-3-[2-[[1-(cyclohexylmethyl)pyrrol-3-yl]amino]-1,3-thiazol-4-yl]prop-2-enoate;hydrochloride
PubChem CID175249652
Molecular FormulaC19H26ClN3O2S
Molecular Weight395.96 g/mol
Exact Mass395.14
IUPAC Nameethyl (E)-3-[2-[[1-(cyclohexylmethyl)pyrrol-3-yl]amino]-1,3-thiazol-4-yl]prop-2-enoate;hydrochloride
SMILESCCOC(=O)/C=C/c1csc(Nc2ccn(CC3CCCCC3)c2)n1.Cl
InChIInChI=1S/C19H25N3O2S.ClH/c1-2-24-18(23)9-8-17-14-25-19(21-17)20-16-10-11-22(13-16)12-15-6-4-3-5-7-15;/h8-11,13-15H,2-7,12H2,1H3,(H,20,21);1H/b9-8+;
InChIKeyOPEFWAUAPSXNNC-HRNDJLQDSA-N
XLogP5.27
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.96
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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(E)-N-(cyclopentylmethyl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 39210473
(E)-3-[2-[[(3R)-1-(cyclohexylmethyl)pyrrolidin-3-yl]amino]-1,3-thiazol-4-yl]-N-hydroxyprop-2-enamide
CID 87638463
[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 3-cyclohexylpropanoate
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ethyl (E)-3-[2-(3,4,5-trimethoxyphenyl)-1,3-thiazol-4-yl]prop-2-enoate
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ethyl 3-(1-methyltriazol-4-yl)prop-2-enoate
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[3-[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]oxy-2-oxopropyl] (E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate
CID 24671230
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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[2-[[1-(cyclohexylmethyl)pyrrol-3-yl]amino]-1,3-thiazol-4-yl]prop-2-enoate;hydrochloride?
The IUPAC name of ethyl (E)-3-[2-[[1-(cyclohexylmethyl)pyrrol-3-yl]amino]-1,3-thiazol-4-yl]prop-2-enoate;hydrochloride (CID 175249652) is ethyl (E)-3-[2-[[1-(cyclohexylmethyl)pyrrol-3-yl]amino]-1,3-thiazol-4-yl]prop-2-enoate;hydrochloride.
What is the SMILES notation for ethyl (E)-3-[2-[[1-(cyclohexylmethyl)pyrrol-3-yl]amino]-1,3-thiazol-4-yl]prop-2-enoate;hydrochloride?
The canonical SMILES for ethyl (E)-3-[2-[[1-(cyclohexylmethyl)pyrrol-3-yl]amino]-1,3-thiazol-4-yl]prop-2-enoate;hydrochloride is CCOC(=O)/C=C/c1csc(Nc2ccn(CC3CCCCC3)c2)n1.Cl.
What is the InChIKey of ethyl (E)-3-[2-[[1-(cyclohexylmethyl)pyrrol-3-yl]amino]-1,3-thiazol-4-yl]prop-2-enoate;hydrochloride?
The InChIKey is OPEFWAUAPSXNNC-HRNDJLQDSA-N. The full InChI is InChI=1S/C19H25N3O2S.ClH/c1-2-24-18(23)9-8-17-14-25-19(21-17)20-16-10-11-22(13-16)12-15-6-4-3-5-7-15;/h8-11,13-15H,2-7,12H2,1H3,(H,20,21);1H/b9-8+;.
What are the key properties of ethyl (E)-3-[2-[[1-(cyclohexylmethyl)pyrrol-3-yl]amino]-1,3-thiazol-4-yl]prop-2-enoate;hydrochloride?
ethyl (E)-3-[2-[[1-(cyclohexylmethyl)pyrrol-3-yl]amino]-1,3-thiazol-4-yl]prop-2-enoate;hydrochloride has a molecular weight of 395.96 g/mol, XLogP of 5.27, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[2-[[1-(cyclohexylmethyl)pyrrol-3-yl]amino]-1,3-thiazol-4-yl]prop-2-enoate;hydrochloride is sourced from PubChem (CID 175249652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).