(E)-N-[4-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-1,3-thiazol-2-yl]-3-(furan-2-yl)prop-2-enamide

C21H23N3O3S — CID 2114553

IUPAC(E)-N-[4-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-1,3-thiazol-2-yl]-3-(furan-2-yl)prop-2-enamide
SMILESCc1cc(-c2csc(NC(=O)/C=C/c3ccco3)n2)c(C)n1C[C@@H]1CCCO1
InChIInChI=1S/C21H23N3O3S/c1-14-11-18(15(2)24(14)12-17-6-4-10-27-17)19-13-28-21(22-19)23-20(25)8-7-16-5-3-9-26-16/h3,5,7-9,11,13,17H,4,6,10,12H2,1-2H3,(H,22,23,25)/b8-7+/t17-/m0/s1
InChIKeyXFIWOSUPYYZPOE-OZSKJFCKSA-N
MW397.50 g/mol
LogP4.65
Rot. Bonds6

About (E)-N-[4-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-1,3-thiazol-2-yl]-3-(furan-2-yl)prop-2-enamide

(E)-N-[4-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-1,3-thiazol-2-yl]-3-(furan-2-yl)prop-2-enamide (PubChem CID 2114553) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is (E)-N-[4-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-1,3-thiazol-2-yl]-3-(furan-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-1,3-thiazol-2-yl]-3-(furan-2-yl)prop-2-enamide
PubChem CID2114553
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC Name(E)-N-[4-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-1,3-thiazol-2-yl]-3-(furan-2-yl)prop-2-enamide
SMILESCc1cc(-c2csc(NC(=O)/C=C/c3ccco3)n2)c(C)n1C[C@@H]1CCCO1
InChIInChI=1S/C21H23N3O3S/c1-14-11-18(15(2)24(14)12-17-6-4-10-27-17)19-13-28-21(22-19)23-20(25)8-7-16-5-3-9-26-16/h3,5,7-9,11,13,17H,4,6,10,12H2,1-2H3,(H,22,23,25)/b8-7+/t17-/m0/s1
InChIKeyXFIWOSUPYYZPOE-OZSKJFCKSA-N
XLogP4.65
TPSA69.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-N-[4-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-1,3-thiazol-2-yl]-3-(furan-2-yl)prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-1,3-thiazol-2-yl]furan-3-carboxamide
CID 17406019
N-[4-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-1,3-thiazol-2-yl]-4-(4-methoxyphenoxy)butanamide
CID 26635686
N-[4-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-1,3-thiazol-2-yl]-2-(2-oxo-1,3-thiazolidin-3-yl)acetamide
CID 26706835
N-benzyl-4-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-1,3-thiazol-2-amine
CID 2511300
5-cyclopropyl-N-[4-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-1,3-thiazol-2-yl]-1H-pyrazole-3-carboxamide
CID 42951594
N-[4-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-1,3-thiazol-2-yl]-3-(1-methylidene-3-oxoisoindol-2-yl)propanamide
CID 16597913
3-(furan-2-yl)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 3663869
N-[4-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-1,3-thiazol-2-yl]-1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 16622375
4-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-N-[(2-methoxyphenyl)methyl]-1,3-thiazol-2-amine
CID 9292151
(E)-3-(furan-2-yl)-N-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 51072840
4-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-(2-methoxyphenyl)-1,3-thiazole
CID 40898224
N-[4-[1-[(2-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-1,3-thiazol-2-yl]oxolane-2-carboxamide
CID 112790449

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-1,3-thiazol-2-yl]-3-(furan-2-yl)prop-2-enamide?
The IUPAC name of (E)-N-[4-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-1,3-thiazol-2-yl]-3-(furan-2-yl)prop-2-enamide (CID 2114553) is (E)-N-[4-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-1,3-thiazol-2-yl]-3-(furan-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[4-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-1,3-thiazol-2-yl]-3-(furan-2-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[4-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-1,3-thiazol-2-yl]-3-(furan-2-yl)prop-2-enamide is Cc1cc(-c2csc(NC(=O)/C=C/c3ccco3)n2)c(C)n1C[C@@H]1CCCO1.
What is the InChIKey of (E)-N-[4-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-1,3-thiazol-2-yl]-3-(furan-2-yl)prop-2-enamide?
The InChIKey is XFIWOSUPYYZPOE-OZSKJFCKSA-N. The full InChI is InChI=1S/C21H23N3O3S/c1-14-11-18(15(2)24(14)12-17-6-4-10-27-17)19-13-28-21(22-19)23-20(25)8-7-16-5-3-9-26-16/h3,5,7-9,11,13,17H,4,6,10,12H2,1-2H3,(H,22,23,25)/b8-7+/t17-/m0/s1.
What are the key properties of (E)-N-[4-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-1,3-thiazol-2-yl]-3-(furan-2-yl)prop-2-enamide?
(E)-N-[4-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-1,3-thiazol-2-yl]-3-(furan-2-yl)prop-2-enamide has a molecular weight of 397.50 g/mol, XLogP of 4.65, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-1,3-thiazol-2-yl]-3-(furan-2-yl)prop-2-enamide is sourced from PubChem (CID 2114553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).