2-[3-(azepan-1-yl)piperidin-1-yl]-5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole

C20H27FN4S — CID 133457868

IUPAC2-[3-(azepan-1-yl)piperidin-1-yl]-5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole
SMILESFc1ccc(Cc2nnc(N3CCCC(N4CCCCCC4)C3)s2)cc1
InChIInChI=1S/C20H27FN4S/c21-17-9-7-16(8-10-17)14-19-22-23-20(26-19)25-13-5-6-18(15-25)24-11-3-1-2-4-12-24/h7-10,18H,1-6,11-15H2
InChIKeyYJLWKIHDPIQKES-UHFFFAOYSA-N
MW374.53 g/mol
LogP4.11
Rot. Bonds4

About 2-[3-(azepan-1-yl)piperidin-1-yl]-5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole

2-[3-(azepan-1-yl)piperidin-1-yl]-5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole (PubChem CID 133457868) has the molecular formula C20H27FN4S and a molecular weight of 374.53 g/mol. Its IUPAC name is 2-[3-(azepan-1-yl)piperidin-1-yl]-5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[3-(azepan-1-yl)piperidin-1-yl]-5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole
PubChem CID133457868
Molecular FormulaC20H27FN4S
Molecular Weight374.53 g/mol
Exact Mass374.19
IUPAC Name2-[3-(azepan-1-yl)piperidin-1-yl]-5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole
SMILESFc1ccc(Cc2nnc(N3CCCC(N4CCCCCC4)C3)s2)cc1
InChIInChI=1S/C20H27FN4S/c21-17-9-7-16(8-10-17)14-19-22-23-20(26-19)25-13-5-6-18(15-25)24-11-3-1-2-4-12-24/h7-10,18H,1-6,11-15H2
InChIKeyYJLWKIHDPIQKES-UHFFFAOYSA-N
XLogP4.11
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.53
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-(4-ethylpiperazin-1-yl)pyrrolidin-1-yl]-5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole
CID 133457826
2-[(4-fluorophenyl)methyl]-5-(4-methylazepan-1-yl)-1,3,4-thiadiazole
CID 133456989
[1-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperidin-4-yl]-piperidin-1-ylmethanone
CID 133466002
2-benzyl-5-[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]-1,3,4-thiadiazole
CID 133452904
2-[4-(2,2-difluoroethyl)piperazin-1-yl]-5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole
CID 133457070
2-benzyl-5-[4-[(4-fluorophenyl)methoxy]piperidin-1-yl]-1,3,4-thiadiazole
CID 133452104
2-(4-benzyl-1,4-diazepan-1-yl)-5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole
CID 133466273
2-[3-(azepan-1-yl)piperidin-1-yl]-5-tert-butyl-1,3,4-thiadiazole
CID 133454456
2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5-bromo-1,3,4-thiadiazole
CID 64623500
2-[4-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]ethanol
CID 133465816
2-(4-chlorophenyl)-4-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]morpholine
CID 133456570
N-[1-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperidin-4-yl]-N-methylacetamide
CID 133456861

Frequently Asked Questions

What is the IUPAC name of 2-[3-(azepan-1-yl)piperidin-1-yl]-5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole?
The IUPAC name of 2-[3-(azepan-1-yl)piperidin-1-yl]-5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole (CID 133457868) is 2-[3-(azepan-1-yl)piperidin-1-yl]-5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-[3-(azepan-1-yl)piperidin-1-yl]-5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole?
The canonical SMILES for 2-[3-(azepan-1-yl)piperidin-1-yl]-5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole is Fc1ccc(Cc2nnc(N3CCCC(N4CCCCCC4)C3)s2)cc1.
What is the InChIKey of 2-[3-(azepan-1-yl)piperidin-1-yl]-5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole?
The InChIKey is YJLWKIHDPIQKES-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN4S/c21-17-9-7-16(8-10-17)14-19-22-23-20(26-19)25-13-5-6-18(15-25)24-11-3-1-2-4-12-24/h7-10,18H,1-6,11-15H2.
What are the key properties of 2-[3-(azepan-1-yl)piperidin-1-yl]-5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole?
2-[3-(azepan-1-yl)piperidin-1-yl]-5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole has a molecular weight of 374.53 g/mol, XLogP of 4.11, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(azepan-1-yl)piperidin-1-yl]-5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole is sourced from PubChem (CID 133457868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).