3-[2-(5-bromothiophen-2-yl)-3H-benzimidazol-5-yl]-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]propanamide

C25H26BrN5OS — CID 11756555

IUPAC3-[2-(5-bromothiophen-2-yl)-3H-benzimidazol-5-yl]-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]propanamide
SMILESO=C(CCc1ccc2nc(-c3ccc(Br)s3)[nH]c2c1)NCC1CCN(c2ccncc2)CC1
InChIInChI=1S/C25H26BrN5OS/c26-23-5-4-22(33-23)25-29-20-3-1-17(15-21(20)30-25)2-6-24(32)28-16-18-9-13-31(14-10-18)19-7-11-27-12-8-19/h1,3-5,7-8,11-12,15,18H,2,6,9-10,13-14,16H2,(H,28,32)(H,29,30)
InChIKeyXGOHRXQNQVENKV-UHFFFAOYSA-N
MW524.49 g/mol
LogP5.41
Rot. Bonds7

About 3-[2-(5-bromothiophen-2-yl)-3H-benzimidazol-5-yl]-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]propanamide

3-[2-(5-bromothiophen-2-yl)-3H-benzimidazol-5-yl]-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]propanamide (PubChem CID 11756555) has the molecular formula C25H26BrN5OS and a molecular weight of 524.49 g/mol. Its IUPAC name is 3-[2-(5-bromothiophen-2-yl)-3H-benzimidazol-5-yl]-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]propanamide.

Molecular Properties

Compound Name3-[2-(5-bromothiophen-2-yl)-3H-benzimidazol-5-yl]-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]propanamide
PubChem CID11756555
Molecular FormulaC25H26BrN5OS
Molecular Weight524.49 g/mol
Exact Mass523.10
IUPAC Name3-[2-(5-bromothiophen-2-yl)-3H-benzimidazol-5-yl]-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]propanamide
SMILESO=C(CCc1ccc2nc(-c3ccc(Br)s3)[nH]c2c1)NCC1CCN(c2ccncc2)CC1
InChIInChI=1S/C25H26BrN5OS/c26-23-5-4-22(33-23)25-29-20-3-1-17(15-21(20)30-25)2-6-24(32)28-16-18-9-13-31(14-10-18)19-7-11-27-12-8-19/h1,3-5,7-8,11-12,15,18H,2,6,9-10,13-14,16H2,(H,28,32)(H,29,30)
InChIKeyXGOHRXQNQVENKV-UHFFFAOYSA-N
XLogP5.41
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.49
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(5-bromothiophen-2-yl)-3H-benzimidazol-5-yl]-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]propanamide?
The IUPAC name of 3-[2-(5-bromothiophen-2-yl)-3H-benzimidazol-5-yl]-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]propanamide (CID 11756555) is 3-[2-(5-bromothiophen-2-yl)-3H-benzimidazol-5-yl]-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]propanamide.
What is the SMILES notation for 3-[2-(5-bromothiophen-2-yl)-3H-benzimidazol-5-yl]-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]propanamide?
The canonical SMILES for 3-[2-(5-bromothiophen-2-yl)-3H-benzimidazol-5-yl]-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]propanamide is O=C(CCc1ccc2nc(-c3ccc(Br)s3)[nH]c2c1)NCC1CCN(c2ccncc2)CC1.
What is the InChIKey of 3-[2-(5-bromothiophen-2-yl)-3H-benzimidazol-5-yl]-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]propanamide?
The InChIKey is XGOHRXQNQVENKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26BrN5OS/c26-23-5-4-22(33-23)25-29-20-3-1-17(15-21(20)30-25)2-6-24(32)28-16-18-9-13-31(14-10-18)19-7-11-27-12-8-19/h1,3-5,7-8,11-12,15,18H,2,6,9-10,13-14,16H2,(H,28,32)(H,29,30).
What are the key properties of 3-[2-(5-bromothiophen-2-yl)-3H-benzimidazol-5-yl]-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]propanamide?
3-[2-(5-bromothiophen-2-yl)-3H-benzimidazol-5-yl]-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]propanamide has a molecular weight of 524.49 g/mol, XLogP of 5.41, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(5-bromothiophen-2-yl)-3H-benzimidazol-5-yl]-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]propanamide is sourced from PubChem (CID 11756555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).