N-[4-[(E)-3-[2-(3,5-diphenylpyrazol-1-yl)-4-methyl-1,3-thiazol-5-yl]-3-oxoprop-1-enyl]phenyl]acetamide

C30H24N4O2S — CID 6181395

IUPACN-[4-[(E)-3-[2-(3,5-diphenylpyrazol-1-yl)-4-methyl-1,3-thiazol-5-yl]-3-oxoprop-1-enyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(/C=C/C(=O)c2sc(-n3nc(-c4ccccc4)cc3-c3ccccc3)nc2C)cc1
InChIInChI=1S/C30H24N4O2S/c1-20-29(28(36)18-15-22-13-16-25(17-14-22)32-21(2)35)37-30(31-20)34-27(24-11-7-4-8-12-24)19-26(33-34)23-9-5-3-6-10-23/h3-19H,1-2H3,(H,32,35)/b18-15+
InChIKeyPMOJGJXLABQDBL-OBGWFSINSA-N
MW504.62 g/mol
LogP6.83
Rot. Bonds7

About N-[4-[(E)-3-[2-(3,5-diphenylpyrazol-1-yl)-4-methyl-1,3-thiazol-5-yl]-3-oxoprop-1-enyl]phenyl]acetamide

N-[4-[(E)-3-[2-(3,5-diphenylpyrazol-1-yl)-4-methyl-1,3-thiazol-5-yl]-3-oxoprop-1-enyl]phenyl]acetamide (PubChem CID 6181395) has the molecular formula C30H24N4O2S and a molecular weight of 504.62 g/mol. Its IUPAC name is N-[4-[(E)-3-[2-(3,5-diphenylpyrazol-1-yl)-4-methyl-1,3-thiazol-5-yl]-3-oxoprop-1-enyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[(E)-3-[2-(3,5-diphenylpyrazol-1-yl)-4-methyl-1,3-thiazol-5-yl]-3-oxoprop-1-enyl]phenyl]acetamide
PubChem CID6181395
Molecular FormulaC30H24N4O2S
Molecular Weight504.62 g/mol
Exact Mass504.16
IUPAC NameN-[4-[(E)-3-[2-(3,5-diphenylpyrazol-1-yl)-4-methyl-1,3-thiazol-5-yl]-3-oxoprop-1-enyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(/C=C/C(=O)c2sc(-n3nc(-c4ccccc4)cc3-c3ccccc3)nc2C)cc1
InChIInChI=1S/C30H24N4O2S/c1-20-29(28(36)18-15-22-13-16-25(17-14-22)32-21(2)35)37-30(31-20)34-27(24-11-7-4-8-12-24)19-26(33-34)23-9-5-3-6-10-23/h3-19H,1-2H3,(H,32,35)/b18-15+
InChIKeyPMOJGJXLABQDBL-OBGWFSINSA-N
XLogP6.83
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.62
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(E)-3-[2-(3,5-diphenylpyrazol-1-yl)-4-methyl-1,3-thiazol-5-yl]-3-oxoprop-1-enyl]phenyl]acetamide?
The IUPAC name of N-[4-[(E)-3-[2-(3,5-diphenylpyrazol-1-yl)-4-methyl-1,3-thiazol-5-yl]-3-oxoprop-1-enyl]phenyl]acetamide (CID 6181395) is N-[4-[(E)-3-[2-(3,5-diphenylpyrazol-1-yl)-4-methyl-1,3-thiazol-5-yl]-3-oxoprop-1-enyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[(E)-3-[2-(3,5-diphenylpyrazol-1-yl)-4-methyl-1,3-thiazol-5-yl]-3-oxoprop-1-enyl]phenyl]acetamide?
The canonical SMILES for N-[4-[(E)-3-[2-(3,5-diphenylpyrazol-1-yl)-4-methyl-1,3-thiazol-5-yl]-3-oxoprop-1-enyl]phenyl]acetamide is CC(=O)Nc1ccc(/C=C/C(=O)c2sc(-n3nc(-c4ccccc4)cc3-c3ccccc3)nc2C)cc1.
What is the InChIKey of N-[4-[(E)-3-[2-(3,5-diphenylpyrazol-1-yl)-4-methyl-1,3-thiazol-5-yl]-3-oxoprop-1-enyl]phenyl]acetamide?
The InChIKey is PMOJGJXLABQDBL-OBGWFSINSA-N. The full InChI is InChI=1S/C30H24N4O2S/c1-20-29(28(36)18-15-22-13-16-25(17-14-22)32-21(2)35)37-30(31-20)34-27(24-11-7-4-8-12-24)19-26(33-34)23-9-5-3-6-10-23/h3-19H,1-2H3,(H,32,35)/b18-15+.
What are the key properties of N-[4-[(E)-3-[2-(3,5-diphenylpyrazol-1-yl)-4-methyl-1,3-thiazol-5-yl]-3-oxoprop-1-enyl]phenyl]acetamide?
N-[4-[(E)-3-[2-(3,5-diphenylpyrazol-1-yl)-4-methyl-1,3-thiazol-5-yl]-3-oxoprop-1-enyl]phenyl]acetamide has a molecular weight of 504.62 g/mol, XLogP of 6.83, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(E)-3-[2-(3,5-diphenylpyrazol-1-yl)-4-methyl-1,3-thiazol-5-yl]-3-oxoprop-1-enyl]phenyl]acetamide is sourced from PubChem (CID 6181395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).