3-[3-(furan-2-yl)prop-2-enoylamino]-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]propanamide

C22H23N3O3S — CID 55615934

IUPAC3-[3-(furan-2-yl)prop-2-enoylamino]-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]propanamide
SMILESCc1nc(-c2ccc(CCNC(=O)CCNC(=O)C=Cc3ccco3)cc2)cs1
InChIInChI=1S/C22H23N3O3S/c1-16-25-20(15-29-16)18-6-4-17(5-7-18)10-12-23-22(27)11-13-24-21(26)9-8-19-3-2-14-28-19/h2-9,14-15H,10-13H2,1H3,(H,23,27)(H,24,26)
InChIKeyOTHGFNFHJGCGSJ-UHFFFAOYSA-N
MW409.51 g/mol
LogP3.59
Rot. Bonds9

About 3-[3-(furan-2-yl)prop-2-enoylamino]-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]propanamide

3-[3-(furan-2-yl)prop-2-enoylamino]-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]propanamide (PubChem CID 55615934) has the molecular formula C22H23N3O3S and a molecular weight of 409.51 g/mol. Its IUPAC name is 3-[3-(furan-2-yl)prop-2-enoylamino]-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]propanamide.

Molecular Properties

Compound Name3-[3-(furan-2-yl)prop-2-enoylamino]-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]propanamide
PubChem CID55615934
Molecular FormulaC22H23N3O3S
Molecular Weight409.51 g/mol
Exact Mass409.15
IUPAC Name3-[3-(furan-2-yl)prop-2-enoylamino]-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]propanamide
SMILESCc1nc(-c2ccc(CCNC(=O)CCNC(=O)C=Cc3ccco3)cc2)cs1
InChIInChI=1S/C22H23N3O3S/c1-16-25-20(15-29-16)18-6-4-17(5-7-18)10-12-23-22(27)11-13-24-21(26)9-8-19-3-2-14-28-19/h2-9,14-15H,10-13H2,1H3,(H,23,27)(H,24,26)
InChIKeyOTHGFNFHJGCGSJ-UHFFFAOYSA-N
XLogP3.59
TPSA84.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]propanamide
CID 119308376
(E)-3-(2-fluorophenyl)-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]prop-2-enamide
CID 55434215
4-amino-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]butanamide;dihydrochloride
CID 119837231
3-(furan-2-yl)-N-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]prop-2-enamide
CID 71962615
2,2-dimethyl-N-[4-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethylamino]-4-oxobutyl]propanamide
CID 51338645
3-(furan-2-yl)-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 963759
N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]propanamide
CID 38999849
(E)-3-(furan-2-yl)-N-(2-phenylethyl)prop-2-enamide
CID 790283
2-methylsulfanyl-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]acetamide
CID 47121427
(E)-N-[2-(4-fluorophenyl)ethyl]-3-(furan-2-yl)prop-2-enamide
CID 7700192
3-cyclohexyl-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]propanamide
CID 16568181
3-methyl-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]butanamide
CID 51248570

Frequently Asked Questions

What is the IUPAC name of 3-[3-(furan-2-yl)prop-2-enoylamino]-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]propanamide?
The IUPAC name of 3-[3-(furan-2-yl)prop-2-enoylamino]-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]propanamide (CID 55615934) is 3-[3-(furan-2-yl)prop-2-enoylamino]-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]propanamide.
What is the SMILES notation for 3-[3-(furan-2-yl)prop-2-enoylamino]-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]propanamide?
The canonical SMILES for 3-[3-(furan-2-yl)prop-2-enoylamino]-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]propanamide is Cc1nc(-c2ccc(CCNC(=O)CCNC(=O)C=Cc3ccco3)cc2)cs1.
What is the InChIKey of 3-[3-(furan-2-yl)prop-2-enoylamino]-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]propanamide?
The InChIKey is OTHGFNFHJGCGSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3S/c1-16-25-20(15-29-16)18-6-4-17(5-7-18)10-12-23-22(27)11-13-24-21(26)9-8-19-3-2-14-28-19/h2-9,14-15H,10-13H2,1H3,(H,23,27)(H,24,26).
What are the key properties of 3-[3-(furan-2-yl)prop-2-enoylamino]-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]propanamide?
3-[3-(furan-2-yl)prop-2-enoylamino]-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]propanamide has a molecular weight of 409.51 g/mol, XLogP of 3.59, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(furan-2-yl)prop-2-enoylamino]-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]propanamide is sourced from PubChem (CID 55615934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).