4-[5-[3-fluoro-4-(4-propan-2-ylpiperazin-1-yl)anilino]-6-methylidene-1-[(Z)-prop-1-enyl]-2-pyridinyl]thiophene-2-carboxamide

C27H32FN5OS — CID 143681963

IUPAC4-[5-[3-fluoro-4-(4-propan-2-ylpiperazin-1-yl)anilino]-6-methylidene-1-[(Z)-prop-1-enyl]-2-pyridinyl]thiophene-2-carboxamide
SMILESC=C1C(Nc2ccc(N3CCN(C(C)C)CC3)c(F)c2)=CC=C(c2csc(C(N)=O)c2)N1/C=C\C
InChIInChI=1S/C27H32FN5OS/c1-5-10-33-19(4)23(7-9-24(33)20-15-26(27(29)34)35-17-20)30-21-6-8-25(22(28)16-21)32-13-11-31(12-14-32)18(2)3/h5-10,15-18,30H,4,11-14H2,1-3H3,(H2,29,34)/b10-5-
InChIKeyARQPVBREUFRDEN-YHYXMXQVSA-N
MW493.65 g/mol
LogP5.22
Rot. Bonds7

About 4-[5-[3-fluoro-4-(4-propan-2-ylpiperazin-1-yl)anilino]-6-methylidene-1-[(Z)-prop-1-enyl]-2-pyridinyl]thiophene-2-carboxamide

4-[5-[3-fluoro-4-(4-propan-2-ylpiperazin-1-yl)anilino]-6-methylidene-1-[(Z)-prop-1-enyl]-2-pyridinyl]thiophene-2-carboxamide (PubChem CID 143681963) has the molecular formula C27H32FN5OS and a molecular weight of 493.65 g/mol. Its IUPAC name is 4-[5-[3-fluoro-4-(4-propan-2-ylpiperazin-1-yl)anilino]-6-methylidene-1-[(Z)-prop-1-enyl]-2-pyridinyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name4-[5-[3-fluoro-4-(4-propan-2-ylpiperazin-1-yl)anilino]-6-methylidene-1-[(Z)-prop-1-enyl]-2-pyridinyl]thiophene-2-carboxamide
PubChem CID143681963
Molecular FormulaC27H32FN5OS
Molecular Weight493.65 g/mol
Exact Mass493.23
IUPAC Name4-[5-[3-fluoro-4-(4-propan-2-ylpiperazin-1-yl)anilino]-6-methylidene-1-[(Z)-prop-1-enyl]-2-pyridinyl]thiophene-2-carboxamide
SMILESC=C1C(Nc2ccc(N3CCN(C(C)C)CC3)c(F)c2)=CC=C(c2csc(C(N)=O)c2)N1/C=C\C
InChIInChI=1S/C27H32FN5OS/c1-5-10-33-19(4)23(7-9-24(33)20-15-26(27(29)34)35-17-20)30-21-6-8-25(22(28)16-21)32-13-11-31(12-14-32)18(2)3/h5-10,15-18,30H,4,11-14H2,1-3H3,(H2,29,34)/b10-5-
InChIKeyARQPVBREUFRDEN-YHYXMXQVSA-N
XLogP5.22
TPSA64.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.65
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

Thiophene-2-carboxylic acid {4-[2-(4-phenyl-piperazin-1-yl)-ethyl]-cyclohexyl}-amide
CID 10596978
1-[3-Fluoro-4-[3-methyl-4-(2-thienylcarbonyl)-1-piperazinyl]phenyl]ethanone
CID 2939373
N-(4-acetamidophenyl)-1-(thiophene-2-carbonyl)piperidine-4-carboxamide
CID 1081265
{4-[4-(2-Thienylcarbonyl)piperazin-1-yl]phenyl}amine
CID 1154358
N-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]thiophene-2-carboxamide
CID 1194266
N-[4-(4-methyl-1-piperazinyl)phenyl]-2-thiophenecarboxamide
CID 718994
N-[4-(diethylamino)phenyl]thiophene-2-carboxamide
CID 732311
N-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]thiophene-2-carboxamide
CID 979496
4-Fluoro-N-{4-[4-(thiophene-2-carbonyl)-piperazin-1-yl]-phenyl}-benzamide
CID 1088840
N~2~-{2-[4-(2-Fluorophenyl)piperazino]-2-oxoethyl}-2-thiophenecarboxamide
CID 2622886
N-[4-(4-benzoylpiperazin-1-yl)phenyl]thiophene-2-carboxamide
CID 3161408
N-[4-(4-methylpiperazin-1-yl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4896649

Frequently Asked Questions

What is the IUPAC name of 4-[5-[3-fluoro-4-(4-propan-2-ylpiperazin-1-yl)anilino]-6-methylidene-1-[(Z)-prop-1-enyl]-2-pyridinyl]thiophene-2-carboxamide?
The IUPAC name of 4-[5-[3-fluoro-4-(4-propan-2-ylpiperazin-1-yl)anilino]-6-methylidene-1-[(Z)-prop-1-enyl]-2-pyridinyl]thiophene-2-carboxamide (CID 143681963) is 4-[5-[3-fluoro-4-(4-propan-2-ylpiperazin-1-yl)anilino]-6-methylidene-1-[(Z)-prop-1-enyl]-2-pyridinyl]thiophene-2-carboxamide.
What is the SMILES notation for 4-[5-[3-fluoro-4-(4-propan-2-ylpiperazin-1-yl)anilino]-6-methylidene-1-[(Z)-prop-1-enyl]-2-pyridinyl]thiophene-2-carboxamide?
The canonical SMILES for 4-[5-[3-fluoro-4-(4-propan-2-ylpiperazin-1-yl)anilino]-6-methylidene-1-[(Z)-prop-1-enyl]-2-pyridinyl]thiophene-2-carboxamide is C=C1C(Nc2ccc(N3CCN(C(C)C)CC3)c(F)c2)=CC=C(c2csc(C(N)=O)c2)N1/C=C\C.
What is the InChIKey of 4-[5-[3-fluoro-4-(4-propan-2-ylpiperazin-1-yl)anilino]-6-methylidene-1-[(Z)-prop-1-enyl]-2-pyridinyl]thiophene-2-carboxamide?
The InChIKey is ARQPVBREUFRDEN-YHYXMXQVSA-N. The full InChI is InChI=1S/C27H32FN5OS/c1-5-10-33-19(4)23(7-9-24(33)20-15-26(27(29)34)35-17-20)30-21-6-8-25(22(28)16-21)32-13-11-31(12-14-32)18(2)3/h5-10,15-18,30H,4,11-14H2,1-3H3,(H2,29,34)/b10-5-.
What are the key properties of 4-[5-[3-fluoro-4-(4-propan-2-ylpiperazin-1-yl)anilino]-6-methylidene-1-[(Z)-prop-1-enyl]-2-pyridinyl]thiophene-2-carboxamide?
4-[5-[3-fluoro-4-(4-propan-2-ylpiperazin-1-yl)anilino]-6-methylidene-1-[(Z)-prop-1-enyl]-2-pyridinyl]thiophene-2-carboxamide has a molecular weight of 493.65 g/mol, XLogP of 5.22, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[3-fluoro-4-(4-propan-2-ylpiperazin-1-yl)anilino]-6-methylidene-1-[(Z)-prop-1-enyl]-2-pyridinyl]thiophene-2-carboxamide is sourced from PubChem (CID 143681963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).