(4-benzhydrylpiperazin-1-yl)-[1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidin-2-yl]methanone

C31H32FN5OS — CID 3602619

IUPAC(4-benzhydrylpiperazin-1-yl)-[1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidin-2-yl]methanone
SMILESO=C(C1CCCN1c1nc(Cc2ccc(F)cc2)ns1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C31H32FN5OS/c32-26-15-13-23(14-16-26)22-28-33-31(39-34-28)37-17-7-12-27(37)30(38)36-20-18-35(19-21-36)29(24-8-3-1-4-9-24)25-10-5-2-6-11-25/h1-6,8-11,13-16,27,29H,7,12,17-22H2
InChIKeyNQQMXXPETGXBAI-UHFFFAOYSA-N
MW541.70 g/mol
LogP5.17
Rot. Bonds7

About (4-benzhydrylpiperazin-1-yl)-[1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidin-2-yl]methanone

(4-benzhydrylpiperazin-1-yl)-[1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidin-2-yl]methanone (PubChem CID 3602619) has the molecular formula C31H32FN5OS and a molecular weight of 541.70 g/mol. Its IUPAC name is (4-benzhydrylpiperazin-1-yl)-[1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidin-2-yl]methanone.

Molecular Properties

Compound Name(4-benzhydrylpiperazin-1-yl)-[1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidin-2-yl]methanone
PubChem CID3602619
Molecular FormulaC31H32FN5OS
Molecular Weight541.70 g/mol
Exact Mass541.23
IUPAC Name(4-benzhydrylpiperazin-1-yl)-[1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidin-2-yl]methanone
SMILESO=C(C1CCCN1c1nc(Cc2ccc(F)cc2)ns1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C31H32FN5OS/c32-26-15-13-23(14-16-26)22-28-33-31(39-34-28)37-17-7-12-27(37)30(38)36-20-18-35(19-21-36)29(24-8-3-1-4-9-24)25-10-5-2-6-11-25/h1-6,8-11,13-16,27,29H,7,12,17-22H2
InChIKeyNQQMXXPETGXBAI-UHFFFAOYSA-N
XLogP5.17
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.70
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3,4-dihydro-1H-isoquinolin-2-yl-[(2S)-1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidin-2-yl]methanone
CID 7397548
ethyl 4-[1-(3-benzyl-1,2,4-thiadiazol-5-yl)pyrrolidine-2-carbonyl]piperazine-1-carboxylate
CID 42775754
[1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidin-2-yl]-pyrrolidin-1-ylmethanone
CID 42778267
(4-benzhydrylpiperazin-1-yl)-[1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methanone
CID 3940527
[1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidin-2-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone
CID 4041273
(2R)-1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-[(2R)-3-methylbutan-2-yl]pyrrolidine-2-carboxamide
CID 7283465
(4-benzylpiperazin-1-yl)-[1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidin-2-yl]methanone
CID 3278017
(2R)-1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-(4-fluorophenyl)pyrrolidine-2-carboxamide
CID 7249412
2-chloro-1-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-2-phenylethanone
CID 4222761
(2S)-1-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-(2-fluorophenyl)pyrrolidine-2-carboxamide
CID 7215393
1-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-cyclopropylpyrrolidine-2-carboxamide
CID 42775758
[1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidin-2-yl]-piperidin-1-ylmethanone
CID 42778251

Frequently Asked Questions

What is the IUPAC name of (4-benzhydrylpiperazin-1-yl)-[1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidin-2-yl]methanone?
The IUPAC name of (4-benzhydrylpiperazin-1-yl)-[1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidin-2-yl]methanone (CID 3602619) is (4-benzhydrylpiperazin-1-yl)-[1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidin-2-yl]methanone.
What is the SMILES notation for (4-benzhydrylpiperazin-1-yl)-[1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidin-2-yl]methanone?
The canonical SMILES for (4-benzhydrylpiperazin-1-yl)-[1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidin-2-yl]methanone is O=C(C1CCCN1c1nc(Cc2ccc(F)cc2)ns1)N1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of (4-benzhydrylpiperazin-1-yl)-[1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidin-2-yl]methanone?
The InChIKey is NQQMXXPETGXBAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32FN5OS/c32-26-15-13-23(14-16-26)22-28-33-31(39-34-28)37-17-7-12-27(37)30(38)36-20-18-35(19-21-36)29(24-8-3-1-4-9-24)25-10-5-2-6-11-25/h1-6,8-11,13-16,27,29H,7,12,17-22H2.
What are the key properties of (4-benzhydrylpiperazin-1-yl)-[1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidin-2-yl]methanone?
(4-benzhydrylpiperazin-1-yl)-[1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidin-2-yl]methanone has a molecular weight of 541.70 g/mol, XLogP of 5.17, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzhydrylpiperazin-1-yl)-[1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidin-2-yl]methanone is sourced from PubChem (CID 3602619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).