[2-[(5,6-difluoro-1H-benzimidazol-2-yl)methyl]piperidin-1-yl]-[5-(3-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone

C24H21F3N4OS — CID 23146391

IUPAC[2-[(5,6-difluoro-1H-benzimidazol-2-yl)methyl]piperidin-1-yl]-[5-(3-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone
SMILESCc1nc(C(=O)N2CCCCC2Cc2nc3cc(F)c(F)cc3[nH]2)c(-c2cccc(F)c2)s1
InChIInChI=1S/C24H21F3N4OS/c1-13-28-22(23(33-13)14-5-4-6-15(25)9-14)24(32)31-8-3-2-7-16(31)10-21-29-19-11-17(26)18(27)12-20(19)30-21/h4-6,9,11-12,16H,2-3,7-8,10H2,1H3,(H,29,30)
InChIKeyDTRSKTWXRKXVOM-UHFFFAOYSA-N
MW470.52 g/mol
LogP5.65
Rot. Bonds4

About [2-[(5,6-difluoro-1H-benzimidazol-2-yl)methyl]piperidin-1-yl]-[5-(3-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone

[2-[(5,6-difluoro-1H-benzimidazol-2-yl)methyl]piperidin-1-yl]-[5-(3-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone (PubChem CID 23146391) has the molecular formula C24H21F3N4OS and a molecular weight of 470.52 g/mol. Its IUPAC name is [2-[(5,6-difluoro-1H-benzimidazol-2-yl)methyl]piperidin-1-yl]-[5-(3-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone.

Molecular Properties

Compound Name[2-[(5,6-difluoro-1H-benzimidazol-2-yl)methyl]piperidin-1-yl]-[5-(3-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone
PubChem CID23146391
Molecular FormulaC24H21F3N4OS
Molecular Weight470.52 g/mol
Exact Mass470.14
IUPAC Name[2-[(5,6-difluoro-1H-benzimidazol-2-yl)methyl]piperidin-1-yl]-[5-(3-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone
SMILESCc1nc(C(=O)N2CCCCC2Cc2nc3cc(F)c(F)cc3[nH]2)c(-c2cccc(F)c2)s1
InChIInChI=1S/C24H21F3N4OS/c1-13-28-22(23(33-13)14-5-4-6-15(25)9-14)24(32)31-8-3-2-7-16(31)10-21-29-19-11-17(26)18(27)12-20(19)30-21/h4-6,9,11-12,16H,2-3,7-8,10H2,1H3,(H,29,30)
InChIKeyDTRSKTWXRKXVOM-UHFFFAOYSA-N
XLogP5.65
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.52
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-[(5,6-difluoro-1H-benzimidazol-2-yl)methyl]piperidin-1-yl]-[5-(3-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone?
The IUPAC name of [2-[(5,6-difluoro-1H-benzimidazol-2-yl)methyl]piperidin-1-yl]-[5-(3-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone (CID 23146391) is [2-[(5,6-difluoro-1H-benzimidazol-2-yl)methyl]piperidin-1-yl]-[5-(3-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone.
What is the SMILES notation for [2-[(5,6-difluoro-1H-benzimidazol-2-yl)methyl]piperidin-1-yl]-[5-(3-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone?
The canonical SMILES for [2-[(5,6-difluoro-1H-benzimidazol-2-yl)methyl]piperidin-1-yl]-[5-(3-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone is Cc1nc(C(=O)N2CCCCC2Cc2nc3cc(F)c(F)cc3[nH]2)c(-c2cccc(F)c2)s1.
What is the InChIKey of [2-[(5,6-difluoro-1H-benzimidazol-2-yl)methyl]piperidin-1-yl]-[5-(3-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone?
The InChIKey is DTRSKTWXRKXVOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N4OS/c1-13-28-22(23(33-13)14-5-4-6-15(25)9-14)24(32)31-8-3-2-7-16(31)10-21-29-19-11-17(26)18(27)12-20(19)30-21/h4-6,9,11-12,16H,2-3,7-8,10H2,1H3,(H,29,30).
What are the key properties of [2-[(5,6-difluoro-1H-benzimidazol-2-yl)methyl]piperidin-1-yl]-[5-(3-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone?
[2-[(5,6-difluoro-1H-benzimidazol-2-yl)methyl]piperidin-1-yl]-[5-(3-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone has a molecular weight of 470.52 g/mol, XLogP of 5.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5,6-difluoro-1H-benzimidazol-2-yl)methyl]piperidin-1-yl]-[5-(3-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone is sourced from PubChem (CID 23146391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).