N-[4-(3-hydroxypropoxy)phenyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide

C22H22N2O4S — CID 91358633

IUPACN-[4-(3-hydroxypropoxy)phenyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide
SMILESC=CC(=O)N(c1ccc(OCCCO)cc1)c1nc(-c2ccc(OC)cc2)cs1
InChIInChI=1S/C22H22N2O4S/c1-3-21(26)24(17-7-11-19(12-8-17)28-14-4-13-25)22-23-20(15-29-22)16-5-9-18(27-2)10-6-16/h3,5-12,15,25H,1,4,13-14H2,2H3
InChIKeyVXEANTROLRFFJY-UHFFFAOYSA-N
MW410.50 g/mol
LogP4.43
Rot. Bonds9

About N-[4-(3-hydroxypropoxy)phenyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide

N-[4-(3-hydroxypropoxy)phenyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide (PubChem CID 91358633) has the molecular formula C22H22N2O4S and a molecular weight of 410.50 g/mol. Its IUPAC name is N-[4-(3-hydroxypropoxy)phenyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-(3-hydroxypropoxy)phenyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide
PubChem CID91358633
Molecular FormulaC22H22N2O4S
Molecular Weight410.50 g/mol
Exact Mass410.13
IUPAC NameN-[4-(3-hydroxypropoxy)phenyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide
SMILESC=CC(=O)N(c1ccc(OCCCO)cc1)c1nc(-c2ccc(OC)cc2)cs1
InChIInChI=1S/C22H22N2O4S/c1-3-21(26)24(17-7-11-19(12-8-17)28-14-4-13-25)22-23-20(15-29-22)16-5-9-18(27-2)10-6-16/h3,5-12,15,25H,1,4,13-14H2,2H3
InChIKeyVXEANTROLRFFJY-UHFFFAOYSA-N
XLogP4.43
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-N-(4-propoxyphenyl)prop-2-enamide
CID 91098612
N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-N-[4-(2,2,2-trifluoroethoxy)phenyl]prop-2-enamide
CID 90769980
N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-N-(4-methylsulfonylphenyl)prop-2-enamide
CID 90921896
N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-N-(4-nonylsulfanylphenyl)prop-2-enamide
CID 90784700
N-[4-[(3-fluorophenyl)methoxy]phenyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 91586055
N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-N-[4-[(4-methylphenyl)methylsulfonyl]phenyl]prop-2-enamide
CID 91494865
N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-N-[4-[(4-methylphenyl)methylsulfanyl]phenyl]prop-2-enamide
CID 91322177
N-[4-(2,2-difluoroethoxy)phenyl]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 91568858
N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-N-[4-(thiophen-2-ylmethylsulfanyl)phenyl]prop-2-enamide
CID 91394542
N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-N-[4-[(4-propan-2-ylphenyl)methylsulfonyl]phenyl]prop-2-enamide
CID 90937329
N-[4-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methoxy]phenyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 91601970
N-[4-[(3-fluorophenyl)methoxy]phenyl]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 90715840

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-hydroxypropoxy)phenyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide?
The IUPAC name of N-[4-(3-hydroxypropoxy)phenyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide (CID 91358633) is N-[4-(3-hydroxypropoxy)phenyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide.
What is the SMILES notation for N-[4-(3-hydroxypropoxy)phenyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide?
The canonical SMILES for N-[4-(3-hydroxypropoxy)phenyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide is C=CC(=O)N(c1ccc(OCCCO)cc1)c1nc(-c2ccc(OC)cc2)cs1.
What is the InChIKey of N-[4-(3-hydroxypropoxy)phenyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide?
The InChIKey is VXEANTROLRFFJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4S/c1-3-21(26)24(17-7-11-19(12-8-17)28-14-4-13-25)22-23-20(15-29-22)16-5-9-18(27-2)10-6-16/h3,5-12,15,25H,1,4,13-14H2,2H3.
What are the key properties of N-[4-(3-hydroxypropoxy)phenyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide?
N-[4-(3-hydroxypropoxy)phenyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide has a molecular weight of 410.50 g/mol, XLogP of 4.43, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-hydroxypropoxy)phenyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide is sourced from PubChem (CID 91358633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).