N-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]-4-oxobutyl]thiophene-3-carboxamide

C15H18F2N4O2S — CID 38342814

IUPACN-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]-4-oxobutyl]thiophene-3-carboxamide
SMILESCN(Cc1nccn1C(F)F)C(=O)CCCNC(=O)c1ccsc1
InChIInChI=1S/C15H18F2N4O2S/c1-20(9-12-18-6-7-21(12)15(16)17)13(22)3-2-5-19-14(23)11-4-8-24-10-11/h4,6-8,10,15H,2-3,5,9H2,1H3,(H,19,23)
InChIKeyVQLUBLOTSFBPNP-UHFFFAOYSA-N
MW356.40 g/mol
LogP2.51
Rot. Bonds8

About N-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]-4-oxobutyl]thiophene-3-carboxamide

N-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]-4-oxobutyl]thiophene-3-carboxamide (PubChem CID 38342814) has the molecular formula C15H18F2N4O2S and a molecular weight of 356.40 g/mol. Its IUPAC name is N-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]-4-oxobutyl]thiophene-3-carboxamide.

Molecular Properties

Compound NameN-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]-4-oxobutyl]thiophene-3-carboxamide
PubChem CID38342814
Molecular FormulaC15H18F2N4O2S
Molecular Weight356.40 g/mol
Exact Mass356.11
IUPAC NameN-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]-4-oxobutyl]thiophene-3-carboxamide
SMILESCN(Cc1nccn1C(F)F)C(=O)CCCNC(=O)c1ccsc1
InChIInChI=1S/C15H18F2N4O2S/c1-20(9-12-18-6-7-21(12)15(16)17)13(22)3-2-5-19-14(23)11-4-8-24-10-11/h4,6-8,10,15H,2-3,5,9H2,1H3,(H,19,23)
InChIKeyVQLUBLOTSFBPNP-UHFFFAOYSA-N
XLogP2.51
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 52.51
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-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]-4-oxobutyl]thiophene-3-carboxamide?
The IUPAC name of N-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]-4-oxobutyl]thiophene-3-carboxamide (CID 38342814) is N-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]-4-oxobutyl]thiophene-3-carboxamide.
What is the SMILES notation for N-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]-4-oxobutyl]thiophene-3-carboxamide?
The canonical SMILES for N-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]-4-oxobutyl]thiophene-3-carboxamide is CN(Cc1nccn1C(F)F)C(=O)CCCNC(=O)c1ccsc1.
What is the InChIKey of N-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]-4-oxobutyl]thiophene-3-carboxamide?
The InChIKey is VQLUBLOTSFBPNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F2N4O2S/c1-20(9-12-18-6-7-21(12)15(16)17)13(22)3-2-5-19-14(23)11-4-8-24-10-11/h4,6-8,10,15H,2-3,5,9H2,1H3,(H,19,23).
What are the key properties of N-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]-4-oxobutyl]thiophene-3-carboxamide?
N-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]-4-oxobutyl]thiophene-3-carboxamide has a molecular weight of 356.40 g/mol, XLogP of 2.51, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]-4-oxobutyl]thiophene-3-carboxamide is sourced from PubChem (CID 38342814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).