ethyl 1-[(Z)-2-cyano-3-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]prop-2-enoyl]piperidine-4-carboxylate

C17H22N4O3S — CID 108831190

IUPACethyl 1-[(Z)-2-cyano-3-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]prop-2-enoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)/C(C#N)=C\Nc2nc(C)c(C)s2)CC1
InChIInChI=1S/C17H22N4O3S/c1-4-24-16(23)13-5-7-21(8-6-13)15(22)14(9-18)10-19-17-20-11(2)12(3)25-17/h10,13H,4-8H2,1-3H3,(H,19,20)/b14-10-
InChIKeyPOPLYBAGYBSAPC-UVTDQMKNSA-N
MW362.46 g/mol
LogP2.38
Rot. Bonds5

About ethyl 1-[(Z)-2-cyano-3-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]prop-2-enoyl]piperidine-4-carboxylate

ethyl 1-[(Z)-2-cyano-3-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]prop-2-enoyl]piperidine-4-carboxylate (PubChem CID 108831190) has the molecular formula C17H22N4O3S and a molecular weight of 362.46 g/mol. Its IUPAC name is ethyl 1-[(Z)-2-cyano-3-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]prop-2-enoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(Z)-2-cyano-3-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]prop-2-enoyl]piperidine-4-carboxylate
PubChem CID108831190
Molecular FormulaC17H22N4O3S
Molecular Weight362.46 g/mol
Exact Mass362.14
IUPAC Nameethyl 1-[(Z)-2-cyano-3-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]prop-2-enoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)/C(C#N)=C\Nc2nc(C)c(C)s2)CC1
InChIInChI=1S/C17H22N4O3S/c1-4-24-16(23)13-5-7-21(8-6-13)15(22)14(9-18)10-19-17-20-11(2)12(3)25-17/h10,13H,4-8H2,1-3H3,(H,19,20)/b14-10-
InChIKeyPOPLYBAGYBSAPC-UVTDQMKNSA-N
XLogP2.38
TPSA95.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 1-[(Z)-2-cyano-3-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]prop-2-enoyl]piperidine-4-carboxylate with MolForge

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Related Compounds

ethyl 1-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoacetyl]piperidine-4-carboxylate
CID 108504264
(Z)-3-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-(piperazine-1-carbonyl)prop-2-enenitrile
CID 108820016
ethyl 1-[(Z)-2-cyano-3-[(6-methyl-2-pyridinyl)amino]prop-2-enoyl]piperidine-4-carboxylate
CID 108831144
ethyl 1-[(Z)-2-cyano-3-(2,6-dimethylanilino)prop-2-enoyl]piperidine-4-carboxylate
CID 108831245
ethyl 1-[(Z)-2-cyano-3-(2,3,4-trifluoroanilino)prop-2-enoyl]piperidine-4-carboxylate
CID 108831262
ethyl 1-[(Z)-2-cyano-3-(cyclopentylamino)prop-2-enoyl]piperidine-4-carboxylate
CID 108831005
ethyl 1-[(Z)-2-cyano-3-(3,4-dichloroanilino)prop-2-enoyl]piperidine-4-carboxylate
CID 108830968
ethyl 1-[(Z)-2-cyano-3-(4-sulfamoylanilino)prop-2-enoyl]piperidine-4-carboxylate
CID 108831022
ethyl 1-[(Z)-3-[(4-chloro-2-pyridinyl)amino]-2-cyanoprop-2-enoyl]piperidine-4-carboxylate
CID 108831307
ethyl 1-[(Z)-2-cyano-3-(3-ethoxypropylamino)prop-2-enoyl]piperidine-4-carboxylate
CID 108831001
2-[[(Z)-2-cyano-3-(4-ethoxycarbonylpiperidin-1-yl)-3-oxoprop-1-enyl]amino]-3-methylbutanoic acid
CID 108831032
ethyl 1-[(Z)-3-(3-butoxypropylamino)-2-cyanoprop-2-enoyl]piperidine-4-carboxylate
CID 108831009

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(Z)-2-cyano-3-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]prop-2-enoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[(Z)-2-cyano-3-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]prop-2-enoyl]piperidine-4-carboxylate (CID 108831190) is ethyl 1-[(Z)-2-cyano-3-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]prop-2-enoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[(Z)-2-cyano-3-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]prop-2-enoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[(Z)-2-cyano-3-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]prop-2-enoyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)/C(C#N)=C\Nc2nc(C)c(C)s2)CC1.
What is the InChIKey of ethyl 1-[(Z)-2-cyano-3-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]prop-2-enoyl]piperidine-4-carboxylate?
The InChIKey is POPLYBAGYBSAPC-UVTDQMKNSA-N. The full InChI is InChI=1S/C17H22N4O3S/c1-4-24-16(23)13-5-7-21(8-6-13)15(22)14(9-18)10-19-17-20-11(2)12(3)25-17/h10,13H,4-8H2,1-3H3,(H,19,20)/b14-10-.
What are the key properties of ethyl 1-[(Z)-2-cyano-3-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]prop-2-enoyl]piperidine-4-carboxylate?
ethyl 1-[(Z)-2-cyano-3-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]prop-2-enoyl]piperidine-4-carboxylate has a molecular weight of 362.46 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(Z)-2-cyano-3-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]prop-2-enoyl]piperidine-4-carboxylate is sourced from PubChem (CID 108831190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).