N-[4-(hydroxymethyl)cyclohexyl]-N-methyl-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide

C22H28N2O3S — CID 91943186

IUPACN-[4-(hydroxymethyl)cyclohexyl]-N-methyl-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
SMILESCc1nc(COc2ccc(C=CC(=O)N(C)C3CCC(CO)CC3)cc2)cs1
InChIInChI=1S/C22H28N2O3S/c1-16-23-19(15-28-16)14-27-21-10-5-17(6-11-21)7-12-22(26)24(2)20-8-3-18(13-25)4-9-20/h5-7,10-12,15,18,20,25H,3-4,8-9,13-14H2,1-2H3
InChIKeyQBZRUCUFECWOPM-UHFFFAOYSA-N
MW400.54 g/mol
LogP4.05
Rot. Bonds7

About N-[4-(hydroxymethyl)cyclohexyl]-N-methyl-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide

N-[4-(hydroxymethyl)cyclohexyl]-N-methyl-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide (PubChem CID 91943186) has the molecular formula C22H28N2O3S and a molecular weight of 400.54 g/mol. Its IUPAC name is N-[4-(hydroxymethyl)cyclohexyl]-N-methyl-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-(hydroxymethyl)cyclohexyl]-N-methyl-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
PubChem CID91943186
Molecular FormulaC22H28N2O3S
Molecular Weight400.54 g/mol
Exact Mass400.18
IUPAC NameN-[4-(hydroxymethyl)cyclohexyl]-N-methyl-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
SMILESCc1nc(COc2ccc(C=CC(=O)N(C)C3CCC(CO)CC3)cc2)cs1
InChIInChI=1S/C22H28N2O3S/c1-16-23-19(15-28-16)14-27-21-10-5-17(6-11-21)7-12-22(26)24(2)20-8-3-18(13-25)4-9-20/h5-7,10-12,15,18,20,25H,3-4,8-9,13-14H2,1-2H3
InChIKeyQBZRUCUFECWOPM-UHFFFAOYSA-N
XLogP4.05
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.54
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[(4-ethoxyphenyl)methyl]-N-methyl-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 134011161
(E)-N-(1,1-dioxothiolan-3-yl)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-prop-2-enylprop-2-enamide
CID 60560734
methyl 3-ethoxy-2-[methyl-[(E)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]amino]propanoate
CID 75535943
(E)-1-(2,6-dimethylmorpholin-4-yl)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-en-1-one
CID 46531862
(E)-N-(2-adamantyl)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 18270918
N-(5-bromo-2-pyridinyl)-N-ethyl-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 72684533
(E)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 26031654
(E)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methyl-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 26116522
N-methyl-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-[(2-methyl-1,3-thiazol-4-yl)methyl]prop-2-enamide
CID 103598767
(E)-N-[2-(4-methylphenoxy)ethyl]-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 26063445
(E)-N-benzyl-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 46697459
methyl 3-[3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoylamino]thiophene-2-carboxylate
CID 75866495

Frequently Asked Questions

What is the IUPAC name of N-[4-(hydroxymethyl)cyclohexyl]-N-methyl-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide?
The IUPAC name of N-[4-(hydroxymethyl)cyclohexyl]-N-methyl-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide (CID 91943186) is N-[4-(hydroxymethyl)cyclohexyl]-N-methyl-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide.
What is the SMILES notation for N-[4-(hydroxymethyl)cyclohexyl]-N-methyl-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide?
The canonical SMILES for N-[4-(hydroxymethyl)cyclohexyl]-N-methyl-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide is Cc1nc(COc2ccc(C=CC(=O)N(C)C3CCC(CO)CC3)cc2)cs1.
What is the InChIKey of N-[4-(hydroxymethyl)cyclohexyl]-N-methyl-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide?
The InChIKey is QBZRUCUFECWOPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O3S/c1-16-23-19(15-28-16)14-27-21-10-5-17(6-11-21)7-12-22(26)24(2)20-8-3-18(13-25)4-9-20/h5-7,10-12,15,18,20,25H,3-4,8-9,13-14H2,1-2H3.
What are the key properties of N-[4-(hydroxymethyl)cyclohexyl]-N-methyl-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide?
N-[4-(hydroxymethyl)cyclohexyl]-N-methyl-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide has a molecular weight of 400.54 g/mol, XLogP of 4.05, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(hydroxymethyl)cyclohexyl]-N-methyl-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide is sourced from PubChem (CID 91943186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).