N-(1-benzylsulfonylpiperidin-4-yl)-5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-amine

C21H23FN4O2S2 — CID 133458287

IUPACN-(1-benzylsulfonylpiperidin-4-yl)-5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-amine
SMILESO=S(=O)(Cc1ccccc1)N1CCC(Nc2nnc(Cc3ccc(F)cc3)s2)CC1
InChIInChI=1S/C21H23FN4O2S2/c22-18-8-6-16(7-9-18)14-20-24-25-21(29-20)23-19-10-12-26(13-11-19)30(27,28)15-17-4-2-1-3-5-17/h1-9,19H,10-15H2,(H,23,25)
InChIKeyNMQMWMWBTXOHPA-UHFFFAOYSA-N
MW446.57 g/mol
LogP3.67
Rot. Bonds7

About N-(1-benzylsulfonylpiperidin-4-yl)-5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-amine

N-(1-benzylsulfonylpiperidin-4-yl)-5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-amine (PubChem CID 133458287) has the molecular formula C21H23FN4O2S2 and a molecular weight of 446.57 g/mol. Its IUPAC name is N-(1-benzylsulfonylpiperidin-4-yl)-5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-(1-benzylsulfonylpiperidin-4-yl)-5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-amine
PubChem CID133458287
Molecular FormulaC21H23FN4O2S2
Molecular Weight446.57 g/mol
Exact Mass446.12
IUPAC NameN-(1-benzylsulfonylpiperidin-4-yl)-5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-amine
SMILESO=S(=O)(Cc1ccccc1)N1CCC(Nc2nnc(Cc3ccc(F)cc3)s2)CC1
InChIInChI=1S/C21H23FN4O2S2/c22-18-8-6-16(7-9-18)14-20-24-25-21(29-20)23-19-10-12-26(13-11-19)30(27,28)15-17-4-2-1-3-5-17/h1-9,19H,10-15H2,(H,23,25)
InChIKeyNMQMWMWBTXOHPA-UHFFFAOYSA-N
XLogP3.67
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.57
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[4-[[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]piperidin-1-yl]-(furan-2-yl)methanone
CID 133466368
4-[[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]cyclohexane-1-carboxylic acid
CID 122059917
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-1-methylsulfonylpiperidine-4-carboxamide
CID 18141586
2-[1-[(4-fluorophenyl)methylsulfonyl]piperidin-4-yl]oxypyrimidine
CID 90558927
N-[1-[(4-fluorophenyl)methylsulfonyl]piperidin-4-yl]acetamide
CID 49458586
N-(1-benzylsulfonylpiperidin-4-yl)-5-bromopyrimidin-2-amine
CID 133306530
N-(1-benzylsulfonylpiperidin-4-yl)-5-methylpyrimidin-2-amine
CID 75433513
N-(1-benzylsulfonylpiperidin-4-yl)-4,6-dimethylpyrimidin-2-amine
CID 133306595
N-(1-benzylsulfonylpiperidin-4-yl)-6-(trifluoromethyl)pyridin-2-amine
CID 133306533
1-[(4-fluorophenyl)methylsulfonyl]-N-(3-phenylpropyl)piperidine-4-carboxamide
CID 30391483
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-1-[(4-fluorophenyl)methylsulfonyl]piperidine-4-carboxamide
CID 100690342
[1-[(4-fluorophenyl)methylsulfonyl]piperidin-4-yl]-phenylmethanone
CID 55529221

Frequently Asked Questions

What is the IUPAC name of N-(1-benzylsulfonylpiperidin-4-yl)-5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-(1-benzylsulfonylpiperidin-4-yl)-5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-amine (CID 133458287) is N-(1-benzylsulfonylpiperidin-4-yl)-5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-(1-benzylsulfonylpiperidin-4-yl)-5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-(1-benzylsulfonylpiperidin-4-yl)-5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-amine is O=S(=O)(Cc1ccccc1)N1CCC(Nc2nnc(Cc3ccc(F)cc3)s2)CC1.
What is the InChIKey of N-(1-benzylsulfonylpiperidin-4-yl)-5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is NMQMWMWBTXOHPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O2S2/c22-18-8-6-16(7-9-18)14-20-24-25-21(29-20)23-19-10-12-26(13-11-19)30(27,28)15-17-4-2-1-3-5-17/h1-9,19H,10-15H2,(H,23,25).
What are the key properties of N-(1-benzylsulfonylpiperidin-4-yl)-5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-amine?
N-(1-benzylsulfonylpiperidin-4-yl)-5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 446.57 g/mol, XLogP of 3.67, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylsulfonylpiperidin-4-yl)-5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 133458287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).