(5-ethyl-4-methylthiophen-2-yl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone

C19H22F3N3OS — CID 24630486

IUPAC(5-ethyl-4-methylthiophen-2-yl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
SMILESCCc1sc(C(=O)N2CCCN(c3ccc(C(F)(F)F)cn3)CC2)cc1C
InChIInChI=1S/C19H22F3N3OS/c1-3-15-13(2)11-16(27-15)18(26)25-8-4-7-24(9-10-25)17-6-5-14(12-23-17)19(20,21)22/h5-6,11-12H,3-4,7-10H2,1-2H3
InChIKeyFGUSLTDSENVJRS-UHFFFAOYSA-N
MW397.47 g/mol
LogP4.39
Rot. Bonds3

About (5-ethyl-4-methylthiophen-2-yl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone

(5-ethyl-4-methylthiophen-2-yl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone (PubChem CID 24630486) has the molecular formula C19H22F3N3OS and a molecular weight of 397.47 g/mol. Its IUPAC name is (5-ethyl-4-methylthiophen-2-yl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(5-ethyl-4-methylthiophen-2-yl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
PubChem CID24630486
Molecular FormulaC19H22F3N3OS
Molecular Weight397.47 g/mol
Exact Mass397.14
IUPAC Name(5-ethyl-4-methylthiophen-2-yl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
SMILESCCc1sc(C(=O)N2CCCN(c3ccc(C(F)(F)F)cn3)CC2)cc1C
InChIInChI=1S/C19H22F3N3OS/c1-3-15-13(2)11-16(27-15)18(26)25-8-4-7-24(9-10-25)17-6-5-14(12-23-17)19(20,21)22/h5-6,11-12H,3-4,7-10H2,1-2H3
InChIKeyFGUSLTDSENVJRS-UHFFFAOYSA-N
XLogP4.39
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3,4-dimethylphenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
CID 2815605
(3-fluoro-4-methylphenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
CID 22108115
[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophen-2-yl]-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
CID 30177792
(5-ethyl-4-methylthiophen-2-yl)-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 24543644
(3,4-difluorophenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
CID 55414431
[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 46628473
(2-hydroxyphenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
CID 33148672
N-[4-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carbonyl]phenyl]acetamide
CID 46629897
thieno[3,2-b][1]benzothiol-2-yl-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 24503181
[4-(trifluoromethyl)phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 27809741
(3-chloro-4-ethoxy-5-methoxyphenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
CID 46628505
(3-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
CID 47080233

Frequently Asked Questions

What is the IUPAC name of (5-ethyl-4-methylthiophen-2-yl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone?
The IUPAC name of (5-ethyl-4-methylthiophen-2-yl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone (CID 24630486) is (5-ethyl-4-methylthiophen-2-yl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (5-ethyl-4-methylthiophen-2-yl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (5-ethyl-4-methylthiophen-2-yl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone is CCc1sc(C(=O)N2CCCN(c3ccc(C(F)(F)F)cn3)CC2)cc1C.
What is the InChIKey of (5-ethyl-4-methylthiophen-2-yl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone?
The InChIKey is FGUSLTDSENVJRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N3OS/c1-3-15-13(2)11-16(27-15)18(26)25-8-4-7-24(9-10-25)17-6-5-14(12-23-17)19(20,21)22/h5-6,11-12H,3-4,7-10H2,1-2H3.
What are the key properties of (5-ethyl-4-methylthiophen-2-yl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone?
(5-ethyl-4-methylthiophen-2-yl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone has a molecular weight of 397.47 g/mol, XLogP of 4.39, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-ethyl-4-methylthiophen-2-yl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 24630486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).