[3-oxo-1-thiophen-2-yl-3-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propyl]urea

C19H22F3N5O2S — CID 55497474

IUPAC[3-oxo-1-thiophen-2-yl-3-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propyl]urea
SMILESNC(=O)NC(CC(=O)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1)c1cccs1
InChIInChI=1S/C19H22F3N5O2S/c20-19(21,22)13-4-5-16(24-12-13)26-6-2-7-27(9-8-26)17(28)11-14(25-18(23)29)15-3-1-10-30-15/h1,3-5,10,12,14H,2,6-9,11H2,(H3,23,25,29)
InChIKeyQCGMDUNASSZGPC-UHFFFAOYSA-N
MW441.48 g/mol
LogP3.00
Rot. Bonds5

About [3-oxo-1-thiophen-2-yl-3-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propyl]urea

[3-oxo-1-thiophen-2-yl-3-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propyl]urea (PubChem CID 55497474) has the molecular formula C19H22F3N5O2S and a molecular weight of 441.48 g/mol. Its IUPAC name is [3-oxo-1-thiophen-2-yl-3-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propyl]urea.

Molecular Properties

Compound Name[3-oxo-1-thiophen-2-yl-3-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propyl]urea
PubChem CID55497474
Molecular FormulaC19H22F3N5O2S
Molecular Weight441.48 g/mol
Exact Mass441.14
IUPAC Name[3-oxo-1-thiophen-2-yl-3-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propyl]urea
SMILESNC(=O)NC(CC(=O)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1)c1cccs1
InChIInChI=1S/C19H22F3N5O2S/c20-19(21,22)13-4-5-16(24-12-13)26-6-2-7-27(9-8-26)17(28)11-14(25-18(23)29)15-3-1-10-30-15/h1,3-5,10,12,14H,2,6-9,11H2,(H3,23,25,29)
InChIKeyQCGMDUNASSZGPC-UHFFFAOYSA-N
XLogP3.00
TPSA91.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.48
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [3-oxo-1-thiophen-2-yl-3-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propyl]urea with MolForge

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Launch Full Analysis

Related Compounds

[3-oxo-1-thiophen-2-yl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]urea
CID 47017346
3-thiophen-2-yl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-1-one
CID 55414521
N-[1-oxo-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-2-yl]thiophene-2-carboxamide
CID 55489173
2-thiophen-2-yl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone
CID 78772449
N-[3-methyl-1-oxo-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]butan-2-yl]thiophene-2-sulfonamide
CID 24503995
2,2-dimethyl-N-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethyl]propanamide
CID 29303701
N-[1-(4-methylphenyl)-3-oxo-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propyl]acetamide
CID 134049216
N-[(2S)-1-oxo-3-phenyl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propan-2-yl]thiophene-2-carboxamide
CID 24546080
N-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]propanamide
CID 37096307
[(2S)-1-(thiophene-2-carbonyl)pyrrolidin-2-yl]-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
CID 46517348
2-(2-propan-2-yl-1,3-thiazol-4-yl)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanone
CID 55685875
(2-thiophen-2-yl-1,3-thiazol-4-yl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
CID 38710863

Frequently Asked Questions

What is the IUPAC name of [3-oxo-1-thiophen-2-yl-3-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propyl]urea?
The IUPAC name of [3-oxo-1-thiophen-2-yl-3-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propyl]urea (CID 55497474) is [3-oxo-1-thiophen-2-yl-3-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propyl]urea.
What is the SMILES notation for [3-oxo-1-thiophen-2-yl-3-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propyl]urea?
The canonical SMILES for [3-oxo-1-thiophen-2-yl-3-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propyl]urea is NC(=O)NC(CC(=O)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1)c1cccs1.
What is the InChIKey of [3-oxo-1-thiophen-2-yl-3-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propyl]urea?
The InChIKey is QCGMDUNASSZGPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N5O2S/c20-19(21,22)13-4-5-16(24-12-13)26-6-2-7-27(9-8-26)17(28)11-14(25-18(23)29)15-3-1-10-30-15/h1,3-5,10,12,14H,2,6-9,11H2,(H3,23,25,29).
What are the key properties of [3-oxo-1-thiophen-2-yl-3-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propyl]urea?
[3-oxo-1-thiophen-2-yl-3-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propyl]urea has a molecular weight of 441.48 g/mol, XLogP of 3.00, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-oxo-1-thiophen-2-yl-3-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propyl]urea is sourced from PubChem (CID 55497474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).