N-[1-acetyl-5-[2-(3-fluoro-2-pyridinyl)-5-(1,3,4-oxadiazol-2-yl)benzimidazol-1-yl]piperidin-3-yl]-5-bromothiophene-2-carboxamide

C26H21BrFN7O3S — CID 168885761

IUPACN-[1-acetyl-5-[2-(3-fluoro-2-pyridinyl)-5-(1,3,4-oxadiazol-2-yl)benzimidazol-1-yl]piperidin-3-yl]-5-bromothiophene-2-carboxamide
SMILESCC(=O)N1CC(NC(=O)c2ccc(Br)s2)CC(n2c(-c3ncccc3F)nc3cc(-c4nnco4)ccc32)C1
InChIInChI=1S/C26H21BrFN7O3S/c1-14(36)34-11-16(31-25(37)21-6-7-22(27)39-21)10-17(12-34)35-20-5-4-15(26-33-30-13-38-26)9-19(20)32-24(35)23-18(28)3-2-8-29-23/h2-9,13,16-17H,10-12H2,1H3,(H,31,37)
InChIKeySHVQEEAIDJTCCG-UHFFFAOYSA-N
MW610.47 g/mol
LogP4.70
Rot. Bonds5

About N-[1-acetyl-5-[2-(3-fluoro-2-pyridinyl)-5-(1,3,4-oxadiazol-2-yl)benzimidazol-1-yl]piperidin-3-yl]-5-bromothiophene-2-carboxamide

N-[1-acetyl-5-[2-(3-fluoro-2-pyridinyl)-5-(1,3,4-oxadiazol-2-yl)benzimidazol-1-yl]piperidin-3-yl]-5-bromothiophene-2-carboxamide (PubChem CID 168885761) has the molecular formula C26H21BrFN7O3S and a molecular weight of 610.47 g/mol. Its IUPAC name is N-[1-acetyl-5-[2-(3-fluoro-2-pyridinyl)-5-(1,3,4-oxadiazol-2-yl)benzimidazol-1-yl]piperidin-3-yl]-5-bromothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-acetyl-5-[2-(3-fluoro-2-pyridinyl)-5-(1,3,4-oxadiazol-2-yl)benzimidazol-1-yl]piperidin-3-yl]-5-bromothiophene-2-carboxamide
PubChem CID168885761
Molecular FormulaC26H21BrFN7O3S
Molecular Weight610.47 g/mol
Exact Mass609.06
IUPAC NameN-[1-acetyl-5-[2-(3-fluoro-2-pyridinyl)-5-(1,3,4-oxadiazol-2-yl)benzimidazol-1-yl]piperidin-3-yl]-5-bromothiophene-2-carboxamide
SMILESCC(=O)N1CC(NC(=O)c2ccc(Br)s2)CC(n2c(-c3ncccc3F)nc3cc(-c4nnco4)ccc32)C1
InChIInChI=1S/C26H21BrFN7O3S/c1-14(36)34-11-16(31-25(37)21-6-7-22(27)39-21)10-17(12-34)35-20-5-4-15(26-33-30-13-38-26)9-19(20)32-24(35)23-18(28)3-2-8-29-23/h2-9,13,16-17H,10-12H2,1H3,(H,31,37)
InChIKeySHVQEEAIDJTCCG-UHFFFAOYSA-N
XLogP4.70
TPSA119.04 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.47
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[1-acetyl-5-[2-(3-fluoro-2-pyridinyl)-5-(1,3,4-oxadiazol-2-yl)benzimidazol-1-yl]piperidin-3-yl]-5-bromothiophene-2-carboxamide?
The IUPAC name of N-[1-acetyl-5-[2-(3-fluoro-2-pyridinyl)-5-(1,3,4-oxadiazol-2-yl)benzimidazol-1-yl]piperidin-3-yl]-5-bromothiophene-2-carboxamide (CID 168885761) is N-[1-acetyl-5-[2-(3-fluoro-2-pyridinyl)-5-(1,3,4-oxadiazol-2-yl)benzimidazol-1-yl]piperidin-3-yl]-5-bromothiophene-2-carboxamide.
What is the SMILES notation for N-[1-acetyl-5-[2-(3-fluoro-2-pyridinyl)-5-(1,3,4-oxadiazol-2-yl)benzimidazol-1-yl]piperidin-3-yl]-5-bromothiophene-2-carboxamide?
The canonical SMILES for N-[1-acetyl-5-[2-(3-fluoro-2-pyridinyl)-5-(1,3,4-oxadiazol-2-yl)benzimidazol-1-yl]piperidin-3-yl]-5-bromothiophene-2-carboxamide is CC(=O)N1CC(NC(=O)c2ccc(Br)s2)CC(n2c(-c3ncccc3F)nc3cc(-c4nnco4)ccc32)C1.
What is the InChIKey of N-[1-acetyl-5-[2-(3-fluoro-2-pyridinyl)-5-(1,3,4-oxadiazol-2-yl)benzimidazol-1-yl]piperidin-3-yl]-5-bromothiophene-2-carboxamide?
The InChIKey is SHVQEEAIDJTCCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21BrFN7O3S/c1-14(36)34-11-16(31-25(37)21-6-7-22(27)39-21)10-17(12-34)35-20-5-4-15(26-33-30-13-38-26)9-19(20)32-24(35)23-18(28)3-2-8-29-23/h2-9,13,16-17H,10-12H2,1H3,(H,31,37).
What are the key properties of N-[1-acetyl-5-[2-(3-fluoro-2-pyridinyl)-5-(1,3,4-oxadiazol-2-yl)benzimidazol-1-yl]piperidin-3-yl]-5-bromothiophene-2-carboxamide?
N-[1-acetyl-5-[2-(3-fluoro-2-pyridinyl)-5-(1,3,4-oxadiazol-2-yl)benzimidazol-1-yl]piperidin-3-yl]-5-bromothiophene-2-carboxamide has a molecular weight of 610.47 g/mol, XLogP of 4.70, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-acetyl-5-[2-(3-fluoro-2-pyridinyl)-5-(1,3,4-oxadiazol-2-yl)benzimidazol-1-yl]piperidin-3-yl]-5-bromothiophene-2-carboxamide is sourced from PubChem (CID 168885761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).