N-[4-(3,5-dimethylpiperidin-1-yl)butyl]-4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazole-5-carboxamide

C21H31N3O2S — CID 55849054

IUPACN-[4-(3,5-dimethylpiperidin-1-yl)butyl]-4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazole-5-carboxamide
SMILESCc1ccc(-c2nc(C)c(C(=O)NCCCCN3CC(C)CC(C)C3)s2)o1
InChIInChI=1S/C21H31N3O2S/c1-14-11-15(2)13-24(12-14)10-6-5-9-22-20(25)19-17(4)23-21(27-19)18-8-7-16(3)26-18/h7-8,14-15H,5-6,9-13H2,1-4H3,(H,22,25)
InChIKeyLXOUMSAFVCOCAD-UHFFFAOYSA-N
MW389.57 g/mol
LogP4.51
Rot. Bonds7

About N-[4-(3,5-dimethylpiperidin-1-yl)butyl]-4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazole-5-carboxamide

N-[4-(3,5-dimethylpiperidin-1-yl)butyl]-4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazole-5-carboxamide (PubChem CID 55849054) has the molecular formula C21H31N3O2S and a molecular weight of 389.57 g/mol. Its IUPAC name is N-[4-(3,5-dimethylpiperidin-1-yl)butyl]-4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-(3,5-dimethylpiperidin-1-yl)butyl]-4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazole-5-carboxamide
PubChem CID55849054
Molecular FormulaC21H31N3O2S
Molecular Weight389.57 g/mol
Exact Mass389.21
IUPAC NameN-[4-(3,5-dimethylpiperidin-1-yl)butyl]-4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazole-5-carboxamide
SMILESCc1ccc(-c2nc(C)c(C(=O)NCCCCN3CC(C)CC(C)C3)s2)o1
InChIInChI=1S/C21H31N3O2S/c1-14-11-15(2)13-24(12-14)10-6-5-9-22-20(25)19-17(4)23-21(27-19)18-8-7-16(3)26-18/h7-8,14-15H,5-6,9-13H2,1-4H3,(H,22,25)
InChIKeyLXOUMSAFVCOCAD-UHFFFAOYSA-N
XLogP4.51
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.57
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[4-(3,5-dimethylpiperidin-1-yl)butyl]-4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[4-(3,5-dimethylpiperidin-1-yl)butyl]-4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazole-5-carboxamide (CID 55849054) is N-[4-(3,5-dimethylpiperidin-1-yl)butyl]-4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[4-(3,5-dimethylpiperidin-1-yl)butyl]-4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[4-(3,5-dimethylpiperidin-1-yl)butyl]-4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazole-5-carboxamide is Cc1ccc(-c2nc(C)c(C(=O)NCCCCN3CC(C)CC(C)C3)s2)o1.
What is the InChIKey of N-[4-(3,5-dimethylpiperidin-1-yl)butyl]-4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazole-5-carboxamide?
The InChIKey is LXOUMSAFVCOCAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O2S/c1-14-11-15(2)13-24(12-14)10-6-5-9-22-20(25)19-17(4)23-21(27-19)18-8-7-16(3)26-18/h7-8,14-15H,5-6,9-13H2,1-4H3,(H,22,25).
What are the key properties of N-[4-(3,5-dimethylpiperidin-1-yl)butyl]-4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazole-5-carboxamide?
N-[4-(3,5-dimethylpiperidin-1-yl)butyl]-4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazole-5-carboxamide has a molecular weight of 389.57 g/mol, XLogP of 4.51, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3,5-dimethylpiperidin-1-yl)butyl]-4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 55849054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).