N-[4-[[1-(furan-2-ylmethyl)-5-(trifluoromethyl)benzimidazol-2-yl]amino]-4-oxobutyl]thiophene-2-carboxamide

C22H19F3N4O3S — CID 43050530

IUPACN-[4-[[1-(furan-2-ylmethyl)-5-(trifluoromethyl)benzimidazol-2-yl]amino]-4-oxobutyl]thiophene-2-carboxamide
SMILESO=C(CCCNC(=O)c1cccs1)Nc1nc2cc(C(F)(F)F)ccc2n1Cc1ccco1
InChIInChI=1S/C22H19F3N4O3S/c23-22(24,25)14-7-8-17-16(12-14)27-21(29(17)13-15-4-2-10-32-15)28-19(30)6-1-9-26-20(31)18-5-3-11-33-18/h2-5,7-8,10-12H,1,6,9,13H2,(H,26,31)(H,27,28,30)
InChIKeyABJOKZYSQNYKIB-UHFFFAOYSA-N
MW476.48 g/mol
LogP4.91
Rot. Bonds8

About N-[4-[[1-(furan-2-ylmethyl)-5-(trifluoromethyl)benzimidazol-2-yl]amino]-4-oxobutyl]thiophene-2-carboxamide

N-[4-[[1-(furan-2-ylmethyl)-5-(trifluoromethyl)benzimidazol-2-yl]amino]-4-oxobutyl]thiophene-2-carboxamide (PubChem CID 43050530) has the molecular formula C22H19F3N4O3S and a molecular weight of 476.48 g/mol. Its IUPAC name is N-[4-[[1-(furan-2-ylmethyl)-5-(trifluoromethyl)benzimidazol-2-yl]amino]-4-oxobutyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-[[1-(furan-2-ylmethyl)-5-(trifluoromethyl)benzimidazol-2-yl]amino]-4-oxobutyl]thiophene-2-carboxamide
PubChem CID43050530
Molecular FormulaC22H19F3N4O3S
Molecular Weight476.48 g/mol
Exact Mass476.11
IUPAC NameN-[4-[[1-(furan-2-ylmethyl)-5-(trifluoromethyl)benzimidazol-2-yl]amino]-4-oxobutyl]thiophene-2-carboxamide
SMILESO=C(CCCNC(=O)c1cccs1)Nc1nc2cc(C(F)(F)F)ccc2n1Cc1ccco1
InChIInChI=1S/C22H19F3N4O3S/c23-22(24,25)14-7-8-17-16(12-14)27-21(29(17)13-15-4-2-10-32-15)28-19(30)6-1-9-26-20(31)18-5-3-11-33-18/h2-5,7-8,10-12H,1,6,9,13H2,(H,26,31)(H,27,28,30)
InChIKeyABJOKZYSQNYKIB-UHFFFAOYSA-N
XLogP4.91
TPSA89.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.48
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 2087569
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CID 2359439
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CID 4587433
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CID 4883631
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CID 168293090
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CID 168295959
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CID 649696
CID 649696
CID 5307249
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CID 8035191
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CID 9550935
CID 9550935

Frequently Asked Questions

What is the IUPAC name of N-[4-[[1-(furan-2-ylmethyl)-5-(trifluoromethyl)benzimidazol-2-yl]amino]-4-oxobutyl]thiophene-2-carboxamide?
The IUPAC name of N-[4-[[1-(furan-2-ylmethyl)-5-(trifluoromethyl)benzimidazol-2-yl]amino]-4-oxobutyl]thiophene-2-carboxamide (CID 43050530) is N-[4-[[1-(furan-2-ylmethyl)-5-(trifluoromethyl)benzimidazol-2-yl]amino]-4-oxobutyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[4-[[1-(furan-2-ylmethyl)-5-(trifluoromethyl)benzimidazol-2-yl]amino]-4-oxobutyl]thiophene-2-carboxamide?
The canonical SMILES for N-[4-[[1-(furan-2-ylmethyl)-5-(trifluoromethyl)benzimidazol-2-yl]amino]-4-oxobutyl]thiophene-2-carboxamide is O=C(CCCNC(=O)c1cccs1)Nc1nc2cc(C(F)(F)F)ccc2n1Cc1ccco1.
What is the InChIKey of N-[4-[[1-(furan-2-ylmethyl)-5-(trifluoromethyl)benzimidazol-2-yl]amino]-4-oxobutyl]thiophene-2-carboxamide?
The InChIKey is ABJOKZYSQNYKIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N4O3S/c23-22(24,25)14-7-8-17-16(12-14)27-21(29(17)13-15-4-2-10-32-15)28-19(30)6-1-9-26-20(31)18-5-3-11-33-18/h2-5,7-8,10-12H,1,6,9,13H2,(H,26,31)(H,27,28,30).
What are the key properties of N-[4-[[1-(furan-2-ylmethyl)-5-(trifluoromethyl)benzimidazol-2-yl]amino]-4-oxobutyl]thiophene-2-carboxamide?
N-[4-[[1-(furan-2-ylmethyl)-5-(trifluoromethyl)benzimidazol-2-yl]amino]-4-oxobutyl]thiophene-2-carboxamide has a molecular weight of 476.48 g/mol, XLogP of 4.91, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[1-(furan-2-ylmethyl)-5-(trifluoromethyl)benzimidazol-2-yl]amino]-4-oxobutyl]thiophene-2-carboxamide is sourced from PubChem (CID 43050530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).