(E)-N-[4-(2,6-dioxopiperidin-1-yl)phenyl]-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide

C27H22N4O3S — CID 60553559

IUPAC(E)-N-[4-(2,6-dioxopiperidin-1-yl)phenyl]-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide
SMILESO=C(/C=C/c1cn(-c2ccccc2)nc1-c1cccs1)Nc1ccc(N2C(=O)CCCC2=O)cc1
InChIInChI=1S/C27H22N4O3S/c32-24(28-20-12-14-22(15-13-20)31-25(33)9-4-10-26(31)34)16-11-19-18-30(21-6-2-1-3-7-21)29-27(19)23-8-5-17-35-23/h1-3,5-8,11-18H,4,9-10H2,(H,28,32)/b16-11+
InChIKeyKRNRGOGCZKICFF-LFIBNONCSA-N
MW482.57 g/mol
LogP5.30
Rot. Bonds6

About (E)-N-[4-(2,6-dioxopiperidin-1-yl)phenyl]-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide

(E)-N-[4-(2,6-dioxopiperidin-1-yl)phenyl]-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide (PubChem CID 60553559) has the molecular formula C27H22N4O3S and a molecular weight of 482.57 g/mol. Its IUPAC name is (E)-N-[4-(2,6-dioxopiperidin-1-yl)phenyl]-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-(2,6-dioxopiperidin-1-yl)phenyl]-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide
PubChem CID60553559
Molecular FormulaC27H22N4O3S
Molecular Weight482.57 g/mol
Exact Mass482.14
IUPAC Name(E)-N-[4-(2,6-dioxopiperidin-1-yl)phenyl]-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide
SMILESO=C(/C=C/c1cn(-c2ccccc2)nc1-c1cccs1)Nc1ccc(N2C(=O)CCCC2=O)cc1
InChIInChI=1S/C27H22N4O3S/c32-24(28-20-12-14-22(15-13-20)31-25(33)9-4-10-26(31)34)16-11-19-18-30(21-6-2-1-3-7-21)29-27(19)23-8-5-17-35-23/h1-3,5-8,11-18H,4,9-10H2,(H,28,32)/b16-11+
InChIKeyKRNRGOGCZKICFF-LFIBNONCSA-N
XLogP5.30
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.57
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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ethyl 2-[3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
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Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-(2,6-dioxopiperidin-1-yl)phenyl]-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide?
The IUPAC name of (E)-N-[4-(2,6-dioxopiperidin-1-yl)phenyl]-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide (CID 60553559) is (E)-N-[4-(2,6-dioxopiperidin-1-yl)phenyl]-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[4-(2,6-dioxopiperidin-1-yl)phenyl]-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[4-(2,6-dioxopiperidin-1-yl)phenyl]-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide is O=C(/C=C/c1cn(-c2ccccc2)nc1-c1cccs1)Nc1ccc(N2C(=O)CCCC2=O)cc1.
What is the InChIKey of (E)-N-[4-(2,6-dioxopiperidin-1-yl)phenyl]-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide?
The InChIKey is KRNRGOGCZKICFF-LFIBNONCSA-N. The full InChI is InChI=1S/C27H22N4O3S/c32-24(28-20-12-14-22(15-13-20)31-25(33)9-4-10-26(31)34)16-11-19-18-30(21-6-2-1-3-7-21)29-27(19)23-8-5-17-35-23/h1-3,5-8,11-18H,4,9-10H2,(H,28,32)/b16-11+.
What are the key properties of (E)-N-[4-(2,6-dioxopiperidin-1-yl)phenyl]-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide?
(E)-N-[4-(2,6-dioxopiperidin-1-yl)phenyl]-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide has a molecular weight of 482.57 g/mol, XLogP of 5.30, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-(2,6-dioxopiperidin-1-yl)phenyl]-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide is sourced from PubChem (CID 60553559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).