N-[5-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-4-methyl-1,3-thiazol-2-yl]benzamide

C22H21N3O2S — CID 155544859

IUPACN-[5-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-4-methyl-1,3-thiazol-2-yl]benzamide
SMILESCc1nc(NC(=O)c2ccccc2)sc1C(=O)/C=C/c1ccc(N(C)C)cc1
InChIInChI=1S/C22H21N3O2S/c1-15-20(19(26)14-11-16-9-12-18(13-10-16)25(2)3)28-22(23-15)24-21(27)17-7-5-4-6-8-17/h4-14H,1-3H3,(H,23,24,27)/b14-11+
InChIKeyVGTUWQYRIBGXFJ-SDNWHVSQSA-N
MW391.50 g/mol
LogP4.67
Rot. Bonds6

About N-[5-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-4-methyl-1,3-thiazol-2-yl]benzamide

N-[5-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-4-methyl-1,3-thiazol-2-yl]benzamide (PubChem CID 155544859) has the molecular formula C22H21N3O2S and a molecular weight of 391.50 g/mol. Its IUPAC name is N-[5-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-4-methyl-1,3-thiazol-2-yl]benzamide.

Molecular Properties

Compound NameN-[5-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-4-methyl-1,3-thiazol-2-yl]benzamide
PubChem CID155544859
Molecular FormulaC22H21N3O2S
Molecular Weight391.50 g/mol
Exact Mass391.14
IUPAC NameN-[5-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-4-methyl-1,3-thiazol-2-yl]benzamide
SMILESCc1nc(NC(=O)c2ccccc2)sc1C(=O)/C=C/c1ccc(N(C)C)cc1
InChIInChI=1S/C22H21N3O2S/c1-15-20(19(26)14-11-16-9-12-18(13-10-16)25(2)3)28-22(23-15)24-21(27)17-7-5-4-6-8-17/h4-14H,1-3H3,(H,23,24,27)/b14-11+
InChIKeyVGTUWQYRIBGXFJ-SDNWHVSQSA-N
XLogP4.67
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-4-methyl-1,3-thiazol-2-yl]benzamide?
The IUPAC name of N-[5-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-4-methyl-1,3-thiazol-2-yl]benzamide (CID 155544859) is N-[5-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-4-methyl-1,3-thiazol-2-yl]benzamide.
What is the SMILES notation for N-[5-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-4-methyl-1,3-thiazol-2-yl]benzamide?
The canonical SMILES for N-[5-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-4-methyl-1,3-thiazol-2-yl]benzamide is Cc1nc(NC(=O)c2ccccc2)sc1C(=O)/C=C/c1ccc(N(C)C)cc1.
What is the InChIKey of N-[5-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-4-methyl-1,3-thiazol-2-yl]benzamide?
The InChIKey is VGTUWQYRIBGXFJ-SDNWHVSQSA-N. The full InChI is InChI=1S/C22H21N3O2S/c1-15-20(19(26)14-11-16-9-12-18(13-10-16)25(2)3)28-22(23-15)24-21(27)17-7-5-4-6-8-17/h4-14H,1-3H3,(H,23,24,27)/b14-11+.
What are the key properties of N-[5-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-4-methyl-1,3-thiazol-2-yl]benzamide?
N-[5-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-4-methyl-1,3-thiazol-2-yl]benzamide has a molecular weight of 391.50 g/mol, XLogP of 4.67, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-4-methyl-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 155544859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).