5-(1,4-diazepan-4-ium-1-yl)-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazole

C14H18FN4S+ — CID 7331232

IUPAC5-(1,4-diazepan-4-ium-1-yl)-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazole
SMILESFc1ccc(Cc2nsc(N3CCC[NH2+]CC3)n2)cc1
InChIInChI=1S/C14H17FN4S/c15-12-4-2-11(3-5-12)10-13-17-14(20-18-13)19-8-1-6-16-7-9-19/h2-5,16H,1,6-10H2/p+1
InChIKeyHMTQETFFRCPENW-UHFFFAOYSA-O
MW293.39 g/mol
LogP1.04
Rot. Bonds3

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

5-(1,4-diazepan-4-ium-1-yl)-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazole (PubChem CID 7331232) has the molecular formula C14H18FN4S+ and a molecular weight of 293.39 g/mol. Its IUPAC name is 5-(1,4-diazepan-4-ium-1-yl)-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-(1,4-diazepan-4-ium-1-yl)-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazole
PubChem CID7331232
Molecular FormulaC14H18FN4S+
Molecular Weight293.39 g/mol
Exact Mass293.12
IUPAC Name5-(1,4-diazepan-4-ium-1-yl)-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazole
SMILESFc1ccc(Cc2nsc(N3CCC[NH2+]CC3)n2)cc1
InChIInChI=1S/C14H17FN4S/c15-12-4-2-11(3-5-12)10-13-17-14(20-18-13)19-8-1-6-16-7-9-19/h2-5,16H,1,6-10H2/p+1
InChIKeyHMTQETFFRCPENW-UHFFFAOYSA-O
XLogP1.04
TPSA45.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidine-4-carboxylic acid
CID 5243333
5-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazole
CID 3877515
3-[(4-fluorophenyl)methyl]-5-[4-(2-methoxyphenyl)piperazin-1-yl]-1,2,4-thiadiazole
CID 42776347
5-[4-(benzenesulfonyl)piperazin-1-yl]-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazole
CID 3288422
(2-chlorophenyl)-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]methanone
CID 4234641
1-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-2-phenylethanone
CID 3456816
N-[2-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]formamide
CID 143521645
1-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 5128326
(4-bromophenyl)-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]methanone
CID 4272588
[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-(furan-2-yl)methanone
CID 3928427
2-chloro-1-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]-2-phenylethanone
CID 3963493
(3R)-N-(4-fluorophenyl)-1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidine-3-carboxamide
CID 7288052

Frequently Asked Questions

What is the IUPAC name of 5-(1,4-diazepan-4-ium-1-yl)-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazole?
The IUPAC name of 5-(1,4-diazepan-4-ium-1-yl)-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazole (CID 7331232) is 5-(1,4-diazepan-4-ium-1-yl)-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazole.
What is the SMILES notation for 5-(1,4-diazepan-4-ium-1-yl)-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazole?
The canonical SMILES for 5-(1,4-diazepan-4-ium-1-yl)-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazole is Fc1ccc(Cc2nsc(N3CCC[NH2+]CC3)n2)cc1.
What is the InChIKey of 5-(1,4-diazepan-4-ium-1-yl)-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazole?
The InChIKey is HMTQETFFRCPENW-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H17FN4S/c15-12-4-2-11(3-5-12)10-13-17-14(20-18-13)19-8-1-6-16-7-9-19/h2-5,16H,1,6-10H2/p+1.
What are the key properties of 5-(1,4-diazepan-4-ium-1-yl)-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazole?
5-(1,4-diazepan-4-ium-1-yl)-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazole has a molecular weight of 293.39 g/mol, XLogP of 1.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,4-diazepan-4-ium-1-yl)-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazole is sourced from PubChem (CID 7331232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).