N-[3-(3-methylpyrrolidin-1-yl)propyl]-2-phenyl-1,3-thiazole-5-carboxamide

C18H23N3OS — CID 164609398

IUPACN-[3-(3-methylpyrrolidin-1-yl)propyl]-2-phenyl-1,3-thiazole-5-carboxamide
SMILESCC1CCN(CCCNC(=O)c2cnc(-c3ccccc3)s2)C1
InChIInChI=1S/C18H23N3OS/c1-14-8-11-21(13-14)10-5-9-19-17(22)16-12-20-18(23-16)15-6-3-2-4-7-15/h2-4,6-7,12,14H,5,8-11,13H2,1H3,(H,19,22)
InChIKeyVQBKUDANOYJXEH-UHFFFAOYSA-N
MW329.47 g/mol
LogP3.27
Rot. Bonds6

About N-[3-(3-methylpyrrolidin-1-yl)propyl]-2-phenyl-1,3-thiazole-5-carboxamide

N-[3-(3-methylpyrrolidin-1-yl)propyl]-2-phenyl-1,3-thiazole-5-carboxamide (PubChem CID 164609398) has the molecular formula C18H23N3OS and a molecular weight of 329.47 g/mol. Its IUPAC name is N-[3-(3-methylpyrrolidin-1-yl)propyl]-2-phenyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[3-(3-methylpyrrolidin-1-yl)propyl]-2-phenyl-1,3-thiazole-5-carboxamide
PubChem CID164609398
Molecular FormulaC18H23N3OS
Molecular Weight329.47 g/mol
Exact Mass329.16
IUPAC NameN-[3-(3-methylpyrrolidin-1-yl)propyl]-2-phenyl-1,3-thiazole-5-carboxamide
SMILESCC1CCN(CCCNC(=O)c2cnc(-c3ccccc3)s2)C1
InChIInChI=1S/C18H23N3OS/c1-14-8-11-21(13-14)10-5-9-19-17(22)16-12-20-18(23-16)15-6-3-2-4-7-15/h2-4,6-7,12,14H,5,8-11,13H2,1H3,(H,19,22)
InChIKeyVQBKUDANOYJXEH-UHFFFAOYSA-N
XLogP3.27
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.47
LogP ≤ 53.27
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-(3-methylpyrrolidin-1-yl)propyl]-2-phenyl-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[3-(3-methylpyrrolidin-1-yl)propyl]-2-phenyl-1,3-thiazole-5-carboxamide (CID 164609398) is N-[3-(3-methylpyrrolidin-1-yl)propyl]-2-phenyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[3-(3-methylpyrrolidin-1-yl)propyl]-2-phenyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[3-(3-methylpyrrolidin-1-yl)propyl]-2-phenyl-1,3-thiazole-5-carboxamide is CC1CCN(CCCNC(=O)c2cnc(-c3ccccc3)s2)C1.
What is the InChIKey of N-[3-(3-methylpyrrolidin-1-yl)propyl]-2-phenyl-1,3-thiazole-5-carboxamide?
The InChIKey is VQBKUDANOYJXEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3OS/c1-14-8-11-21(13-14)10-5-9-19-17(22)16-12-20-18(23-16)15-6-3-2-4-7-15/h2-4,6-7,12,14H,5,8-11,13H2,1H3,(H,19,22).
What are the key properties of N-[3-(3-methylpyrrolidin-1-yl)propyl]-2-phenyl-1,3-thiazole-5-carboxamide?
N-[3-(3-methylpyrrolidin-1-yl)propyl]-2-phenyl-1,3-thiazole-5-carboxamide has a molecular weight of 329.47 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-methylpyrrolidin-1-yl)propyl]-2-phenyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 164609398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).