4-(azepan-1-yl)-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]butanamide

C18H23FN4OS — CID 164619868

IUPAC4-(azepan-1-yl)-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]butanamide
SMILESO=C(CCCN1CCCCCC1)Nc1nnc(-c2ccc(F)cc2)s1
InChIInChI=1S/C18H23FN4OS/c19-15-9-7-14(8-10-15)17-21-22-18(25-17)20-16(24)6-5-13-23-11-3-1-2-4-12-23/h7-10H,1-6,11-13H2,(H,20,22,24)
InChIKeyQGBDMEZICQOUAA-UHFFFAOYSA-N
MW362.47 g/mol
LogP3.94
Rot. Bonds6

About 4-(azepan-1-yl)-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]butanamide

4-(azepan-1-yl)-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]butanamide (PubChem CID 164619868) has the molecular formula C18H23FN4OS and a molecular weight of 362.47 g/mol. Its IUPAC name is 4-(azepan-1-yl)-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]butanamide.

Molecular Properties

Compound Name4-(azepan-1-yl)-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]butanamide
PubChem CID164619868
Molecular FormulaC18H23FN4OS
Molecular Weight362.47 g/mol
Exact Mass362.16
IUPAC Name4-(azepan-1-yl)-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]butanamide
SMILESO=C(CCCN1CCCCCC1)Nc1nnc(-c2ccc(F)cc2)s1
InChIInChI=1S/C18H23FN4OS/c19-15-9-7-14(8-10-15)17-21-22-18(25-17)20-16(24)6-5-13-23-11-3-1-2-4-12-23/h7-10H,1-6,11-13H2,(H,20,22,24)
InChIKeyQGBDMEZICQOUAA-UHFFFAOYSA-N
XLogP3.94
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]acetamide
CID 6468720
N-Benzyl-N'-(5-cyclohexyl-[1,3,4]thiadiazol-2-yl)-succinamide
CID 1399783
1-[5-(4-Methylphenyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
CID 46907692
N-[(2Z)-5-ethyl-1,3,4-thiadiazol-2(3H)-ylidene]-4-[4-(4-fluorobenzyl)piperazin-1-yl]-4-oxobutanamide
CID 1389055
4-[4-(4-fluorobenzyl)piperazin-1-yl]-N-[(2Z)-5-(2-methylpropyl)-1,3,4-thiadiazol-2(3H)-ylidene]-4-oxobutanamide
CID 4976868
N-(5-Ethyl-1,3,4-thiadiazol-2-YL)-2-[4-(3-fluorobenzyl)-1-piperazinyl]acetamide
CID 17378576
N-butyl-N-[5-(3-fluorophenyl)-1,3,4-thiadiazol-2-yl]cyclohexanecarboxamide
CID 70685212
N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-N'-hydroxyheptanediamide
CID 118716289
N-[(2Z)-5-ethyl-1,3,4-thiadiazol-2(3H)-ylidene]-N'-(4-methylbenzyl)butanediamide
CID 943845
4-(4-benzylpiperazin-1-yl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-oxobutanamide
CID 664056
N-(5-phenyl-1,3,4-thiadiazol-2-yl)acetamide
CID 753765
US11014912, Example 63
CID 141757198

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-yl)-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]butanamide?
The IUPAC name of 4-(azepan-1-yl)-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]butanamide (CID 164619868) is 4-(azepan-1-yl)-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]butanamide.
What is the SMILES notation for 4-(azepan-1-yl)-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]butanamide?
The canonical SMILES for 4-(azepan-1-yl)-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]butanamide is O=C(CCCN1CCCCCC1)Nc1nnc(-c2ccc(F)cc2)s1.
What is the InChIKey of 4-(azepan-1-yl)-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]butanamide?
The InChIKey is QGBDMEZICQOUAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN4OS/c19-15-9-7-14(8-10-15)17-21-22-18(25-17)20-16(24)6-5-13-23-11-3-1-2-4-12-23/h7-10H,1-6,11-13H2,(H,20,22,24).
What are the key properties of 4-(azepan-1-yl)-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]butanamide?
4-(azepan-1-yl)-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]butanamide has a molecular weight of 362.47 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-yl)-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]butanamide is sourced from PubChem (CID 164619868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).