2-[4-(5-pyridin-2-ylthiophene-2-carbonyl)-1,4-diazepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide

C24H23F3N4O2S — CID 3697380

IUPAC2-[4-(5-pyridin-2-ylthiophene-2-carbonyl)-1,4-diazepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESO=C(CN1CCCN(C(=O)c2ccc(-c3ccccn3)s2)CC1)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C24H23F3N4O2S/c25-24(26,27)17-6-1-2-7-18(17)29-22(32)16-30-12-5-13-31(15-14-30)23(33)21-10-9-20(34-21)19-8-3-4-11-28-19/h1-4,6-11H,5,12-16H2,(H,29,32)
InChIKeyBLLAFKDAFMGNFQ-UHFFFAOYSA-N
MW488.54 g/mol
LogP4.62
Rot. Bonds5

About 2-[4-(5-pyridin-2-ylthiophene-2-carbonyl)-1,4-diazepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide

2-[4-(5-pyridin-2-ylthiophene-2-carbonyl)-1,4-diazepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide (PubChem CID 3697380) has the molecular formula C24H23F3N4O2S and a molecular weight of 488.54 g/mol. Its IUPAC name is 2-[4-(5-pyridin-2-ylthiophene-2-carbonyl)-1,4-diazepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[4-(5-pyridin-2-ylthiophene-2-carbonyl)-1,4-diazepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
PubChem CID3697380
Molecular FormulaC24H23F3N4O2S
Molecular Weight488.54 g/mol
Exact Mass488.15
IUPAC Name2-[4-(5-pyridin-2-ylthiophene-2-carbonyl)-1,4-diazepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESO=C(CN1CCCN(C(=O)c2ccc(-c3ccccn3)s2)CC1)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C24H23F3N4O2S/c25-24(26,27)17-6-1-2-7-18(17)29-22(32)16-30-12-5-13-31(15-14-30)23(33)21-10-9-20(34-21)19-8-3-4-11-28-19/h1-4,6-11H,5,12-16H2,(H,29,32)
InChIKeyBLLAFKDAFMGNFQ-UHFFFAOYSA-N
XLogP4.62
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.54
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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2-[4-(2-methoxyacetyl)piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
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2-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
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Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-pyridin-2-ylthiophene-2-carbonyl)-1,4-diazepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[4-(5-pyridin-2-ylthiophene-2-carbonyl)-1,4-diazepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide (CID 3697380) is 2-[4-(5-pyridin-2-ylthiophene-2-carbonyl)-1,4-diazepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[4-(5-pyridin-2-ylthiophene-2-carbonyl)-1,4-diazepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[4-(5-pyridin-2-ylthiophene-2-carbonyl)-1,4-diazepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide is O=C(CN1CCCN(C(=O)c2ccc(-c3ccccn3)s2)CC1)Nc1ccccc1C(F)(F)F.
What is the InChIKey of 2-[4-(5-pyridin-2-ylthiophene-2-carbonyl)-1,4-diazepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The InChIKey is BLLAFKDAFMGNFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N4O2S/c25-24(26,27)17-6-1-2-7-18(17)29-22(32)16-30-12-5-13-31(15-14-30)23(33)21-10-9-20(34-21)19-8-3-4-11-28-19/h1-4,6-11H,5,12-16H2,(H,29,32).
What are the key properties of 2-[4-(5-pyridin-2-ylthiophene-2-carbonyl)-1,4-diazepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?
2-[4-(5-pyridin-2-ylthiophene-2-carbonyl)-1,4-diazepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide has a molecular weight of 488.54 g/mol, XLogP of 4.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-pyridin-2-ylthiophene-2-carbonyl)-1,4-diazepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 3697380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).