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

C32H34ClN5OS — CID 3940527

IUPAC(4-benzhydrylpiperazin-1-yl)-[1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methanone
SMILESO=C(C1CCN(c2nc(Cc3ccc(Cl)cc3)ns2)CC1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C32H34ClN5OS/c33-28-13-11-24(12-14-28)23-29-34-32(40-35-29)38-17-15-27(16-18-38)31(39)37-21-19-36(20-22-37)30(25-7-3-1-4-8-25)26-9-5-2-6-10-26/h1-14,27,30H,15-23H2
InChIKeyFHJDENYRCGRIMC-UHFFFAOYSA-N
MW572.18 g/mol
LogP5.93
Rot. Bonds7

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

(4-benzhydrylpiperazin-1-yl)-[1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methanone (PubChem CID 3940527) has the molecular formula C32H34ClN5OS and a molecular weight of 572.18 g/mol. Its IUPAC name is (4-benzhydrylpiperazin-1-yl)-[1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methanone.

Molecular Properties

Compound Name(4-benzhydrylpiperazin-1-yl)-[1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methanone
PubChem CID3940527
Molecular FormulaC32H34ClN5OS
Molecular Weight572.18 g/mol
Exact Mass571.22
IUPAC Name(4-benzhydrylpiperazin-1-yl)-[1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methanone
SMILESO=C(C1CCN(c2nc(Cc3ccc(Cl)cc3)ns2)CC1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C32H34ClN5OS/c33-28-13-11-24(12-14-28)23-29-34-32(40-35-29)38-17-15-27(16-18-38)31(39)37-21-19-36(20-22-37)30(25-7-3-1-4-8-25)26-9-5-2-6-10-26/h1-14,27,30H,15-23H2
InChIKeyFHJDENYRCGRIMC-UHFFFAOYSA-N
XLogP5.93
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.18
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone
CID 4300555
[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]-cyclobutylmethanone
CID 3981910
1-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-2,2-diphenylethanone
CID 3955057
[1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 5022293
1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-(1,2-diphenylethyl)piperidine-4-carboxamide
CID 4309589
[1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 3499569
(4-benzhydrylpiperazin-1-yl)-[1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidin-2-yl]methanone
CID 3602619
[4-(3-benzyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-cyclopentylmethanone
CID 5162481
[(3S)-1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 7482379
[1-(3-benzyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 5211157
1-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-2-phenylsulfanylethanone
CID 3520837
cyclobutyl-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]methanone
CID 5028110

Frequently Asked Questions

What is the IUPAC name of (4-benzhydrylpiperazin-1-yl)-[1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methanone?
The IUPAC name of (4-benzhydrylpiperazin-1-yl)-[1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methanone (CID 3940527) is (4-benzhydrylpiperazin-1-yl)-[1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methanone.
What is the SMILES notation for (4-benzhydrylpiperazin-1-yl)-[1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methanone?
The canonical SMILES for (4-benzhydrylpiperazin-1-yl)-[1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methanone is O=C(C1CCN(c2nc(Cc3ccc(Cl)cc3)ns2)CC1)N1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of (4-benzhydrylpiperazin-1-yl)-[1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methanone?
The InChIKey is FHJDENYRCGRIMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34ClN5OS/c33-28-13-11-24(12-14-28)23-29-34-32(40-35-29)38-17-15-27(16-18-38)31(39)37-21-19-36(20-22-37)30(25-7-3-1-4-8-25)26-9-5-2-6-10-26/h1-14,27,30H,15-23H2.
What are the key properties of (4-benzhydrylpiperazin-1-yl)-[1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methanone?
(4-benzhydrylpiperazin-1-yl)-[1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methanone has a molecular weight of 572.18 g/mol, XLogP of 5.93, 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-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methanone is sourced from PubChem (CID 3940527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).