N-[3-(dimethylamino)propyl]-2-[(4-fluorophenyl)methyl]-1,3-thiazole-5-carboxamide

C16H20FN3OS — CID 56823980

IUPACN-[3-(dimethylamino)propyl]-2-[(4-fluorophenyl)methyl]-1,3-thiazole-5-carboxamide
SMILESCN(C)CCCNC(=O)c1cnc(Cc2ccc(F)cc2)s1
InChIInChI=1S/C16H20FN3OS/c1-20(2)9-3-8-18-16(21)14-11-19-15(22-14)10-12-4-6-13(17)7-5-12/h4-7,11H,3,8-10H2,1-2H3,(H,18,21)
InChIKeyNJJAKZOBGVLJDD-UHFFFAOYSA-N
MW321.42 g/mol
LogP2.55
Rot. Bonds7

About N-[3-(dimethylamino)propyl]-2-[(4-fluorophenyl)methyl]-1,3-thiazole-5-carboxamide

N-[3-(dimethylamino)propyl]-2-[(4-fluorophenyl)methyl]-1,3-thiazole-5-carboxamide (PubChem CID 56823980) has the molecular formula C16H20FN3OS and a molecular weight of 321.42 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-2-[(4-fluorophenyl)methyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[3-(dimethylamino)propyl]-2-[(4-fluorophenyl)methyl]-1,3-thiazole-5-carboxamide
PubChem CID56823980
Molecular FormulaC16H20FN3OS
Molecular Weight321.42 g/mol
Exact Mass321.13
IUPAC NameN-[3-(dimethylamino)propyl]-2-[(4-fluorophenyl)methyl]-1,3-thiazole-5-carboxamide
SMILESCN(C)CCCNC(=O)c1cnc(Cc2ccc(F)cc2)s1
InChIInChI=1S/C16H20FN3OS/c1-20(2)9-3-8-18-16(21)14-11-19-15(22-14)10-12-4-6-13(17)7-5-12/h4-7,11H,3,8-10H2,1-2H3,(H,18,21)
InChIKeyNJJAKZOBGVLJDD-UHFFFAOYSA-N
XLogP2.55
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-2-[(4-fluorophenyl)methyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[3-(dimethylamino)propyl]-2-[(4-fluorophenyl)methyl]-1,3-thiazole-5-carboxamide (CID 56823980) is N-[3-(dimethylamino)propyl]-2-[(4-fluorophenyl)methyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[3-(dimethylamino)propyl]-2-[(4-fluorophenyl)methyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[3-(dimethylamino)propyl]-2-[(4-fluorophenyl)methyl]-1,3-thiazole-5-carboxamide is CN(C)CCCNC(=O)c1cnc(Cc2ccc(F)cc2)s1.
What is the InChIKey of N-[3-(dimethylamino)propyl]-2-[(4-fluorophenyl)methyl]-1,3-thiazole-5-carboxamide?
The InChIKey is NJJAKZOBGVLJDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN3OS/c1-20(2)9-3-8-18-16(21)14-11-19-15(22-14)10-12-4-6-13(17)7-5-12/h4-7,11H,3,8-10H2,1-2H3,(H,18,21).
What are the key properties of N-[3-(dimethylamino)propyl]-2-[(4-fluorophenyl)methyl]-1,3-thiazole-5-carboxamide?
N-[3-(dimethylamino)propyl]-2-[(4-fluorophenyl)methyl]-1,3-thiazole-5-carboxamide has a molecular weight of 321.42 g/mol, XLogP of 2.55, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)propyl]-2-[(4-fluorophenyl)methyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 56823980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).