(Z)-2-cyano-N-cyclododecyl-3-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]prop-2-enamide

C21H32N4OS — CID 108862749

IUPAC(Z)-2-cyano-N-cyclododecyl-3-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]prop-2-enamide
SMILESCc1nc(N/C=C(/C#N)C(=O)NC2CCCCCCCCCCC2)sc1C
InChIInChI=1S/C21H32N4OS/c1-16-17(2)27-21(24-16)23-15-18(14-22)20(26)25-19-12-10-8-6-4-3-5-7-9-11-13-19/h15,19H,3-13H2,1-2H3,(H,23,24)(H,25,26)/b18-15-
InChIKeyYHGNUQPSPPUSQS-SDXDJHTJSA-N
MW388.58 g/mol
LogP5.37
Rot. Bonds4

About (Z)-2-cyano-N-cyclododecyl-3-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]prop-2-enamide

(Z)-2-cyano-N-cyclododecyl-3-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]prop-2-enamide (PubChem CID 108862749) has the molecular formula C21H32N4OS and a molecular weight of 388.58 g/mol. Its IUPAC name is (Z)-2-cyano-N-cyclododecyl-3-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-N-cyclododecyl-3-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]prop-2-enamide
PubChem CID108862749
Molecular FormulaC21H32N4OS
Molecular Weight388.58 g/mol
Exact Mass388.23
IUPAC Name(Z)-2-cyano-N-cyclododecyl-3-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]prop-2-enamide
SMILESCc1nc(N/C=C(/C#N)C(=O)NC2CCCCCCCCCCC2)sc1C
InChIInChI=1S/C21H32N4OS/c1-16-17(2)27-21(24-16)23-15-18(14-22)20(26)25-19-12-10-8-6-4-3-5-7-9-11-13-19/h15,19H,3-13H2,1-2H3,(H,23,24)(H,25,26)/b18-15-
InChIKeyYHGNUQPSPPUSQS-SDXDJHTJSA-N
XLogP5.37
TPSA77.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.58
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (Z)-2-cyano-N-cyclododecyl-3-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]prop-2-enamide with MolForge

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Related Compounds

(Z)-2-cyano-N-cyclohexyl-3-[(4-methyl-1,3-thiazol-2-yl)amino]prop-2-enamide
CID 108831459
(Z)-2-cyano-N-cyclohexyl-3-(methylamino)prop-2-enamide
CID 108831518
(Z)-N-butan-2-yl-2-cyano-3-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]prop-2-enamide
CID 108834528
(Z)-2-cyano-N-cyclohexyl-3-(pyrimidin-2-ylamino)prop-2-enamide
CID 108831470
(Z)-2-cyano-3-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-N-(2-methylphenyl)prop-2-enamide
CID 108821507
(Z)-2-cyano-N-cyclohexyl-3-(cyclopropylamino)prop-2-enamide
CID 108831586
(Z)-3-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-(piperazine-1-carbonyl)prop-2-enenitrile
CID 108820016
(Z)-2-cyano-N-cyclododecyl-3-(1H-1,2,4-triazol-5-ylamino)prop-2-enamide
CID 108862748
ethyl 1-[(Z)-2-cyano-3-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]prop-2-enoyl]piperidine-4-carboxylate
CID 108831190
(Z)-2-cyano-N-cyclohexyl-3-(2,6-diethylanilino)prop-2-enamide
CID 108831412
(Z)-3-(2-chloro-4,6-dimethylanilino)-2-cyano-N-cyclohexylprop-2-enamide
CID 108831603
(Z)-2-cyano-N-cyclododecyl-3-(2-methylpropylamino)prop-2-enamide
CID 108862557

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-N-cyclododecyl-3-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]prop-2-enamide?
The IUPAC name of (Z)-2-cyano-N-cyclododecyl-3-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]prop-2-enamide (CID 108862749) is (Z)-2-cyano-N-cyclododecyl-3-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-N-cyclododecyl-3-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-N-cyclododecyl-3-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]prop-2-enamide is Cc1nc(N/C=C(/C#N)C(=O)NC2CCCCCCCCCCC2)sc1C.
What is the InChIKey of (Z)-2-cyano-N-cyclododecyl-3-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]prop-2-enamide?
The InChIKey is YHGNUQPSPPUSQS-SDXDJHTJSA-N. The full InChI is InChI=1S/C21H32N4OS/c1-16-17(2)27-21(24-16)23-15-18(14-22)20(26)25-19-12-10-8-6-4-3-5-7-9-11-13-19/h15,19H,3-13H2,1-2H3,(H,23,24)(H,25,26)/b18-15-.
What are the key properties of (Z)-2-cyano-N-cyclododecyl-3-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]prop-2-enamide?
(Z)-2-cyano-N-cyclododecyl-3-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]prop-2-enamide has a molecular weight of 388.58 g/mol, XLogP of 5.37, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-N-cyclododecyl-3-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]prop-2-enamide is sourced from PubChem (CID 108862749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).