(E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide

C21H21FN4OS — CID 2478592

IUPAC(E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide
SMILESCc1nn(-c2ccc(F)cc2)c(C)c1/C=C/C(=O)Nc1nc2c(s1)CCCC2
InChIInChI=1S/C21H21FN4OS/c1-13-17(14(2)26(25-13)16-9-7-15(22)8-10-16)11-12-20(27)24-21-23-18-5-3-4-6-19(18)28-21/h7-12H,3-6H2,1-2H3,(H,23,24,27)/b12-11+
InChIKeySXNGNHXIMMPQDL-VAWYXSNFSA-N
MW396.49 g/mol
LogP4.62
Rot. Bonds4

About (E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide

(E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide (PubChem CID 2478592) has the molecular formula C21H21FN4OS and a molecular weight of 396.49 g/mol. Its IUPAC name is (E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide
PubChem CID2478592
Molecular FormulaC21H21FN4OS
Molecular Weight396.49 g/mol
Exact Mass396.14
IUPAC Name(E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide
SMILESCc1nn(-c2ccc(F)cc2)c(C)c1/C=C/C(=O)Nc1nc2c(s1)CCCC2
InChIInChI=1S/C21H21FN4OS/c1-13-17(14(2)26(25-13)16-9-7-15(22)8-10-16)11-12-20(27)24-21-23-18-5-3-4-6-19(18)28-21/h7-12H,3-6H2,1-2H3,(H,23,24,27)/b12-11+
InChIKeySXNGNHXIMMPQDL-VAWYXSNFSA-N
XLogP4.62
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 54.62
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-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-3-(4-fluorophenyl)prop-2-enamide
CID 47119070
(E)-N-(5-fluoro-2-methylphenyl)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enamide
CID 7961498
N-(3,4-dichlorophenyl)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enamide
CID 4968997
(E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enamide
CID 47102587
N-(4-cyclopentylsulfonylphenyl)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enamide
CID 55610507
(E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-(3-methoxyphenyl)prop-2-enamide
CID 26914489
(E)-N-(2,4-difluorophenyl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide
CID 26359677
N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-3,5-dimethyl-1-phenylpyrazole-4-carboxamide
CID 56809268
(E)-3-(5-methylfuran-2-yl)-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)prop-2-enamide
CID 26158066
(E)-N-(1,1-dioxothiolan-3-yl)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enamide
CID 55429860
(E)-N-[(1S)-1-(1-adamantyl)ethyl]-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enamide
CID 7929468
(E)-N-(5-chloro-2-methoxyphenyl)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enamide
CID 8763394

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide?
The IUPAC name of (E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide (CID 2478592) is (E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide?
The canonical SMILES for (E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide is Cc1nn(-c2ccc(F)cc2)c(C)c1/C=C/C(=O)Nc1nc2c(s1)CCCC2.
What is the InChIKey of (E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide?
The InChIKey is SXNGNHXIMMPQDL-VAWYXSNFSA-N. The full InChI is InChI=1S/C21H21FN4OS/c1-13-17(14(2)26(25-13)16-9-7-15(22)8-10-16)11-12-20(27)24-21-23-18-5-3-4-6-19(18)28-21/h7-12H,3-6H2,1-2H3,(H,23,24,27)/b12-11+.
What are the key properties of (E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide?
(E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide has a molecular weight of 396.49 g/mol, XLogP of 4.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 2478592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).