1-[(3-fluorophenyl)methyl]-4-[2-(2-methyl-6-thiophen-2-ylpyrimidin-4-yl)ethyl]-1,4-diazepane

C23H27FN4S — CID 155524336

IUPAC1-[(3-fluorophenyl)methyl]-4-[2-(2-methyl-6-thiophen-2-ylpyrimidin-4-yl)ethyl]-1,4-diazepane
SMILESCc1nc(CCN2CCCN(Cc3cccc(F)c3)CC2)cc(-c2cccs2)n1
InChIInChI=1S/C23H27FN4S/c1-18-25-21(16-22(26-18)23-7-3-14-29-23)8-11-27-9-4-10-28(13-12-27)17-19-5-2-6-20(24)15-19/h2-3,5-7,14-16H,4,8-13,17H2,1H3
InChIKeyPZYGNGKJNICNTP-UHFFFAOYSA-N
MW410.56 g/mol
LogP4.40
Rot. Bonds6

About 1-[(3-fluorophenyl)methyl]-4-[2-(2-methyl-6-thiophen-2-ylpyrimidin-4-yl)ethyl]-1,4-diazepane

1-[(3-fluorophenyl)methyl]-4-[2-(2-methyl-6-thiophen-2-ylpyrimidin-4-yl)ethyl]-1,4-diazepane (PubChem CID 155524336) has the molecular formula C23H27FN4S and a molecular weight of 410.56 g/mol. Its IUPAC name is 1-[(3-fluorophenyl)methyl]-4-[2-(2-methyl-6-thiophen-2-ylpyrimidin-4-yl)ethyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[(3-fluorophenyl)methyl]-4-[2-(2-methyl-6-thiophen-2-ylpyrimidin-4-yl)ethyl]-1,4-diazepane
PubChem CID155524336
Molecular FormulaC23H27FN4S
Molecular Weight410.56 g/mol
Exact Mass410.19
IUPAC Name1-[(3-fluorophenyl)methyl]-4-[2-(2-methyl-6-thiophen-2-ylpyrimidin-4-yl)ethyl]-1,4-diazepane
SMILESCc1nc(CCN2CCCN(Cc3cccc(F)c3)CC2)cc(-c2cccs2)n1
InChIInChI=1S/C23H27FN4S/c1-18-25-21(16-22(26-18)23-7-3-14-29-23)8-11-27-9-4-10-28(13-12-27)17-19-5-2-6-20(24)15-19/h2-3,5-7,14-16H,4,8-13,17H2,1H3
InChIKeyPZYGNGKJNICNTP-UHFFFAOYSA-N
XLogP4.40
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.56
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-4-[2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]ethyl]-6-thiophen-2-ylpyrimidine
CID 155514521
1-(2-chloroethyl)-4-[(3-fluorophenyl)methyl]-1,4-diazepane
CID 63387530
4-[[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]-2-methyl-1,3-oxazole
CID 56906436
1-[(3-fluorophenyl)methyl]-4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazine
CID 56895511
1-[(3-fluorophenyl)methyl]-4-(2-methoxyethyl)piperazine
CID 121458782
1-[(3-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]piperazine
CID 46998417
2-[[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methyl]-1,3-benzothiazole
CID 112769518
3-[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]propanoic acid
CID 82323099
1-[(3-fluorophenyl)methyl]-4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazine
CID 127265450
1-[(3-fluorophenyl)methyl]-4-(pyridin-4-ylmethyl)piperazine
CID 828709
1-benzyl-4-[(3-fluorophenyl)methyl]piperazine
CID 764596
[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone
CID 828777

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluorophenyl)methyl]-4-[2-(2-methyl-6-thiophen-2-ylpyrimidin-4-yl)ethyl]-1,4-diazepane?
The IUPAC name of 1-[(3-fluorophenyl)methyl]-4-[2-(2-methyl-6-thiophen-2-ylpyrimidin-4-yl)ethyl]-1,4-diazepane (CID 155524336) is 1-[(3-fluorophenyl)methyl]-4-[2-(2-methyl-6-thiophen-2-ylpyrimidin-4-yl)ethyl]-1,4-diazepane.
What is the SMILES notation for 1-[(3-fluorophenyl)methyl]-4-[2-(2-methyl-6-thiophen-2-ylpyrimidin-4-yl)ethyl]-1,4-diazepane?
The canonical SMILES for 1-[(3-fluorophenyl)methyl]-4-[2-(2-methyl-6-thiophen-2-ylpyrimidin-4-yl)ethyl]-1,4-diazepane is Cc1nc(CCN2CCCN(Cc3cccc(F)c3)CC2)cc(-c2cccs2)n1.
What is the InChIKey of 1-[(3-fluorophenyl)methyl]-4-[2-(2-methyl-6-thiophen-2-ylpyrimidin-4-yl)ethyl]-1,4-diazepane?
The InChIKey is PZYGNGKJNICNTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN4S/c1-18-25-21(16-22(26-18)23-7-3-14-29-23)8-11-27-9-4-10-28(13-12-27)17-19-5-2-6-20(24)15-19/h2-3,5-7,14-16H,4,8-13,17H2,1H3.
What are the key properties of 1-[(3-fluorophenyl)methyl]-4-[2-(2-methyl-6-thiophen-2-ylpyrimidin-4-yl)ethyl]-1,4-diazepane?
1-[(3-fluorophenyl)methyl]-4-[2-(2-methyl-6-thiophen-2-ylpyrimidin-4-yl)ethyl]-1,4-diazepane has a molecular weight of 410.56 g/mol, XLogP of 4.40, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluorophenyl)methyl]-4-[2-(2-methyl-6-thiophen-2-ylpyrimidin-4-yl)ethyl]-1,4-diazepane is sourced from PubChem (CID 155524336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).