N-(2-thiophen-2-ylethylcarbamoyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]acetamide

C20H24F3N5O2S — CID 27123049

IUPACN-(2-thiophen-2-ylethylcarbamoyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]acetamide
SMILESO=C(CN1CCCN(c2ccc(C(F)(F)F)cn2)CC1)NC(=O)NCCc1cccs1
InChIInChI=1S/C20H24F3N5O2S/c21-20(22,23)15-4-5-17(25-13-15)28-9-2-8-27(10-11-28)14-18(29)26-19(30)24-7-6-16-3-1-12-31-16/h1,3-5,12-13H,2,6-11,14H2,(H2,24,26,29,30)
InChIKeyLCITWKWXUFVHAZ-UHFFFAOYSA-N
MW455.51 g/mol
LogP2.74
Rot. Bonds6

About N-(2-thiophen-2-ylethylcarbamoyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]acetamide

N-(2-thiophen-2-ylethylcarbamoyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]acetamide (PubChem CID 27123049) has the molecular formula C20H24F3N5O2S and a molecular weight of 455.51 g/mol. Its IUPAC name is N-(2-thiophen-2-ylethylcarbamoyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]acetamide.

Molecular Properties

Compound NameN-(2-thiophen-2-ylethylcarbamoyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]acetamide
PubChem CID27123049
Molecular FormulaC20H24F3N5O2S
Molecular Weight455.51 g/mol
Exact Mass455.16
IUPAC NameN-(2-thiophen-2-ylethylcarbamoyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]acetamide
SMILESO=C(CN1CCCN(c2ccc(C(F)(F)F)cn2)CC1)NC(=O)NCCc1cccs1
InChIInChI=1S/C20H24F3N5O2S/c21-20(22,23)15-4-5-17(25-13-15)28-9-2-8-27(10-11-28)14-18(29)26-19(30)24-7-6-16-3-1-12-31-16/h1,3-5,12-13H,2,6-11,14H2,(H2,24,26,29,30)
InChIKeyLCITWKWXUFVHAZ-UHFFFAOYSA-N
XLogP2.74
TPSA77.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.51
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-thiophen-2-ylethyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide
CID 9040790
3-thiophen-2-yl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-1-one
CID 55414521
N-methyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]acetamide
CID 51561809
N-(prop-2-enylcarbamoyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide
CID 46802067
2-(4-acetyl-1,4-diazepan-1-yl)-N-(2-thiophen-2-ylethylcarbamoyl)acetamide
CID 27133290
N-prop-2-enyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]acetamide
CID 26652997
N-[(4-methylphenyl)methyl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]acetamide
CID 27122855
2-thiophen-2-yl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone
CID 78772449
N-butyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide
CID 9288574
N-(2,3-dichlorophenyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]acetamide
CID 26652873
N,N-dimethyl-4-[[2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]acetyl]amino]benzamide
CID 26653235
N-prop-2-enyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide
CID 38522896

Frequently Asked Questions

What is the IUPAC name of N-(2-thiophen-2-ylethylcarbamoyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]acetamide?
The IUPAC name of N-(2-thiophen-2-ylethylcarbamoyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]acetamide (CID 27123049) is N-(2-thiophen-2-ylethylcarbamoyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]acetamide.
What is the SMILES notation for N-(2-thiophen-2-ylethylcarbamoyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]acetamide?
The canonical SMILES for N-(2-thiophen-2-ylethylcarbamoyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]acetamide is O=C(CN1CCCN(c2ccc(C(F)(F)F)cn2)CC1)NC(=O)NCCc1cccs1.
What is the InChIKey of N-(2-thiophen-2-ylethylcarbamoyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]acetamide?
The InChIKey is LCITWKWXUFVHAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3N5O2S/c21-20(22,23)15-4-5-17(25-13-15)28-9-2-8-27(10-11-28)14-18(29)26-19(30)24-7-6-16-3-1-12-31-16/h1,3-5,12-13H,2,6-11,14H2,(H2,24,26,29,30).
What are the key properties of N-(2-thiophen-2-ylethylcarbamoyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]acetamide?
N-(2-thiophen-2-ylethylcarbamoyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]acetamide has a molecular weight of 455.51 g/mol, XLogP of 2.74, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-thiophen-2-ylethylcarbamoyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]acetamide is sourced from PubChem (CID 27123049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).