ethyl N-[4-methyl-1-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]pentan-2-yl]carbamate

C16H25N3O3S — CID 55673792

IUPACethyl N-[4-methyl-1-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]pentan-2-yl]carbamate
SMILESCCOC(=O)NC(CNC(=O)/C=C/c1csc(C)n1)CC(C)C
InChIInChI=1S/C16H25N3O3S/c1-5-22-16(21)19-14(8-11(2)3)9-17-15(20)7-6-13-10-23-12(4)18-13/h6-7,10-11,14H,5,8-9H2,1-4H3,(H,17,20)(H,19,21)/b7-6+
InChIKeyPXVQCTFNNZBKID-VOTSOKGWSA-N
MW339.46 g/mol
LogP2.74
Rot. Bonds8

About ethyl N-[4-methyl-1-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]pentan-2-yl]carbamate

ethyl N-[4-methyl-1-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]pentan-2-yl]carbamate (PubChem CID 55673792) has the molecular formula C16H25N3O3S and a molecular weight of 339.46 g/mol. Its IUPAC name is ethyl N-[4-methyl-1-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]pentan-2-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[4-methyl-1-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]pentan-2-yl]carbamate
PubChem CID55673792
Molecular FormulaC16H25N3O3S
Molecular Weight339.46 g/mol
Exact Mass339.16
IUPAC Nameethyl N-[4-methyl-1-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]pentan-2-yl]carbamate
SMILESCCOC(=O)NC(CNC(=O)/C=C/c1csc(C)n1)CC(C)C
InChIInChI=1S/C16H25N3O3S/c1-5-22-16(21)19-14(8-11(2)3)9-17-15(20)7-6-13-10-23-12(4)18-13/h6-7,10-11,14H,5,8-9H2,1-4H3,(H,17,20)(H,19,21)/b7-6+
InChIKeyPXVQCTFNNZBKID-VOTSOKGWSA-N
XLogP2.74
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl N-[4-methyl-1-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]pentan-2-yl]carbamate with MolForge

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Related Compounds

(E)-N-(2-hydroxy-4-methylpentyl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 113258722
5-methyl-3-[[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoylamino]methyl]hexanoic acid
CID 77071057
(E)-N-[(2R)-2-hydroxypropyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 83058567
(E)-N-(2-ethylbutyl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 115612896
ethyl N-[1-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]-4-methylpentan-2-yl]carbamate
CID 55645248
(E)-3-(2-methyl-1,3-thiazol-4-yl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide
CID 47142635
(E)-N-(3-methyl-1-phenylbutyl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 16600272
(E)-3-(2-methyl-1,3-thiazol-4-yl)-N-propan-2-ylprop-2-enamide
CID 47140362
ethyl 2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]-1,3-thiazole-4-carboxylate
CID 51310252
(E)-N-[1-(4-ethoxyphenyl)ethyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 51324943
tert-butyl (2R)-2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]propanoate
CID 81003762
(2R)-2-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoylamino]butanoic acid
CID 79022664

Frequently Asked Questions

What is the IUPAC name of ethyl N-[4-methyl-1-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]pentan-2-yl]carbamate?
The IUPAC name of ethyl N-[4-methyl-1-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]pentan-2-yl]carbamate (CID 55673792) is ethyl N-[4-methyl-1-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]pentan-2-yl]carbamate.
What is the SMILES notation for ethyl N-[4-methyl-1-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]pentan-2-yl]carbamate?
The canonical SMILES for ethyl N-[4-methyl-1-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]pentan-2-yl]carbamate is CCOC(=O)NC(CNC(=O)/C=C/c1csc(C)n1)CC(C)C.
What is the InChIKey of ethyl N-[4-methyl-1-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]pentan-2-yl]carbamate?
The InChIKey is PXVQCTFNNZBKID-VOTSOKGWSA-N. The full InChI is InChI=1S/C16H25N3O3S/c1-5-22-16(21)19-14(8-11(2)3)9-17-15(20)7-6-13-10-23-12(4)18-13/h6-7,10-11,14H,5,8-9H2,1-4H3,(H,17,20)(H,19,21)/b7-6+.
What are the key properties of ethyl N-[4-methyl-1-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]pentan-2-yl]carbamate?
ethyl N-[4-methyl-1-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]pentan-2-yl]carbamate has a molecular weight of 339.46 g/mol, XLogP of 2.74, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[4-methyl-1-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]pentan-2-yl]carbamate is sourced from PubChem (CID 55673792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).