4-[3-oxo-3-(2-phenyl-1,3-thiazol-5-yl)propyl]benzenecarboximidamide

C19H17N3OS — CID 58192567

IUPAC4-[3-oxo-3-(2-phenyl-1,3-thiazol-5-yl)propyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(CCC(=O)c2cnc(-c3ccccc3)s2)cc1
InChIInChI=1S/C19H17N3OS/c20-18(21)14-9-6-13(7-10-14)8-11-16(23)17-12-22-19(24-17)15-4-2-1-3-5-15/h1-7,9-10,12H,8,11H2,(H3,20,21)
InChIKeyNHZLVOLVDVUCOC-UHFFFAOYSA-N
MW335.43 g/mol
LogP3.91
Rot. Bonds6

About 4-[3-oxo-3-(2-phenyl-1,3-thiazol-5-yl)propyl]benzenecarboximidamide

4-[3-oxo-3-(2-phenyl-1,3-thiazol-5-yl)propyl]benzenecarboximidamide (PubChem CID 58192567) has the molecular formula C19H17N3OS and a molecular weight of 335.43 g/mol. Its IUPAC name is 4-[3-oxo-3-(2-phenyl-1,3-thiazol-5-yl)propyl]benzenecarboximidamide.

Molecular Properties

Compound Name4-[3-oxo-3-(2-phenyl-1,3-thiazol-5-yl)propyl]benzenecarboximidamide
PubChem CID58192567
Molecular FormulaC19H17N3OS
Molecular Weight335.43 g/mol
Exact Mass335.11
IUPAC Name4-[3-oxo-3-(2-phenyl-1,3-thiazol-5-yl)propyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(CCC(=O)c2cnc(-c3ccccc3)s2)cc1
InChIInChI=1S/C19H17N3OS/c20-18(21)14-9-6-13(7-10-14)8-11-16(23)17-12-22-19(24-17)15-4-2-1-3-5-15/h1-7,9-10,12H,8,11H2,(H3,20,21)
InChIKeyNHZLVOLVDVUCOC-UHFFFAOYSA-N
XLogP3.91
TPSA79.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[(4-carbamimidoylphenyl)methyl]-2-phenyl-1,3-thiazole-5-carboxamide
CID 24856375
4-[2-(3-phenylphenyl)ethyl]benzenecarboximidamide
CID 142648170
2-pyridin-3-yl-1,3-thiazole-5-carboximidamide
CID 82422642
4-[3-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-3-oxopropyl]benzenecarboximidamide
CID 58192563
methyl 3-(4-carbamimidoylphenyl)propanoate;hydrochloride
CID 19376397
ethyl 3-(4-carbamimidoylphenyl)propanoate
CID 23371374
4-[3-(4-carbamimidoylphenyl)propanoyl]piperazine-1-carboxylic acid
CID 22010102
4-[3-oxo-3-[4-(4-phenylphenyl)sulfonylpiperazin-1-yl]propyl]benzenecarboximidamide
CID 18382226
ethane;4-phenylbenzenecarboximidamide
CID 91221015
benzenecarboximidamide;(4-phenylphenyl)methanamine
CID 145327292
2-[3-[2-[4-(4-carbamimidoylphenyl)phenyl]ethyl]-2-oxobenzimidazol-1-yl]acetic acid
CID 22098236
4-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]benzenecarboximidamide
CID 158136961

Frequently Asked Questions

What is the IUPAC name of 4-[3-oxo-3-(2-phenyl-1,3-thiazol-5-yl)propyl]benzenecarboximidamide?
The IUPAC name of 4-[3-oxo-3-(2-phenyl-1,3-thiazol-5-yl)propyl]benzenecarboximidamide (CID 58192567) is 4-[3-oxo-3-(2-phenyl-1,3-thiazol-5-yl)propyl]benzenecarboximidamide.
What is the SMILES notation for 4-[3-oxo-3-(2-phenyl-1,3-thiazol-5-yl)propyl]benzenecarboximidamide?
The canonical SMILES for 4-[3-oxo-3-(2-phenyl-1,3-thiazol-5-yl)propyl]benzenecarboximidamide is [H]/N=C(\N)c1ccc(CCC(=O)c2cnc(-c3ccccc3)s2)cc1.
What is the InChIKey of 4-[3-oxo-3-(2-phenyl-1,3-thiazol-5-yl)propyl]benzenecarboximidamide?
The InChIKey is NHZLVOLVDVUCOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3OS/c20-18(21)14-9-6-13(7-10-14)8-11-16(23)17-12-22-19(24-17)15-4-2-1-3-5-15/h1-7,9-10,12H,8,11H2,(H3,20,21).
What are the key properties of 4-[3-oxo-3-(2-phenyl-1,3-thiazol-5-yl)propyl]benzenecarboximidamide?
4-[3-oxo-3-(2-phenyl-1,3-thiazol-5-yl)propyl]benzenecarboximidamide has a molecular weight of 335.43 g/mol, XLogP of 3.91, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-oxo-3-(2-phenyl-1,3-thiazol-5-yl)propyl]benzenecarboximidamide is sourced from PubChem (CID 58192567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).