1-[4-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-2-pyridin-2-ylethanone

C20H20ClN5OS — CID 133495099

IUPAC1-[4-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-2-pyridin-2-ylethanone
SMILESO=C(Cc1ccccn1)N1CCN(c2nnc(Cc3ccc(Cl)cc3)s2)CC1
InChIInChI=1S/C20H20ClN5OS/c21-16-6-4-15(5-7-16)13-18-23-24-20(28-18)26-11-9-25(10-12-26)19(27)14-17-3-1-2-8-22-17/h1-8H,9-14H2
InChIKeyPNGJEUURZPAVGW-UHFFFAOYSA-N
MW413.93 g/mol
LogP3.07
Rot. Bonds5

About 1-[4-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-2-pyridin-2-ylethanone

1-[4-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-2-pyridin-2-ylethanone (PubChem CID 133495099) has the molecular formula C20H20ClN5OS and a molecular weight of 413.93 g/mol. Its IUPAC name is 1-[4-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-2-pyridin-2-ylethanone.

Molecular Properties

Compound Name1-[4-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-2-pyridin-2-ylethanone
PubChem CID133495099
Molecular FormulaC20H20ClN5OS
Molecular Weight413.93 g/mol
Exact Mass413.11
IUPAC Name1-[4-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-2-pyridin-2-ylethanone
SMILESO=C(Cc1ccccn1)N1CCN(c2nnc(Cc3ccc(Cl)cc3)s2)CC1
InChIInChI=1S/C20H20ClN5OS/c21-16-6-4-15(5-7-16)13-18-23-24-20(28-18)26-11-9-25(10-12-26)19(27)14-17-3-1-2-8-22-17/h1-8H,9-14H2
InChIKeyPNGJEUURZPAVGW-UHFFFAOYSA-N
XLogP3.07
TPSA62.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.93
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-(4-chlorophenyl)piperazin-1-yl]-2-pyridin-2-ylethanone
CID 143237953
2-(2-chlorophenyl)-1-[4-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]ethanone
CID 133456853
2-pyridin-2-yl-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 110696951
2-(4-chlorophenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 5163593
2-[4-(5-benzyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-N-(4-chlorophenyl)acetamide
CID 133451787
(4-chloro-2-fluorophenyl)-[4-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone
CID 133457439
(3-chlorophenyl)-[4-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone
CID 133466440
[4-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-(2-hydroxyphenyl)methanone
CID 133456080
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-pyridin-2-ylethanone
CID 110696933
[4-(5-benzyl-1,3,4-thiadiazol-2-yl)-1,4-diazepan-1-yl]-cyclopropylmethanone
CID 133499216
1-[4-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-2-methyl-2-phenylpropan-1-one
CID 133466492
1-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 5128326

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-2-pyridin-2-ylethanone?
The IUPAC name of 1-[4-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-2-pyridin-2-ylethanone (CID 133495099) is 1-[4-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-2-pyridin-2-ylethanone.
What is the SMILES notation for 1-[4-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-2-pyridin-2-ylethanone?
The canonical SMILES for 1-[4-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-2-pyridin-2-ylethanone is O=C(Cc1ccccn1)N1CCN(c2nnc(Cc3ccc(Cl)cc3)s2)CC1.
What is the InChIKey of 1-[4-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-2-pyridin-2-ylethanone?
The InChIKey is PNGJEUURZPAVGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN5OS/c21-16-6-4-15(5-7-16)13-18-23-24-20(28-18)26-11-9-25(10-12-26)19(27)14-17-3-1-2-8-22-17/h1-8H,9-14H2.
What are the key properties of 1-[4-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-2-pyridin-2-ylethanone?
1-[4-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-2-pyridin-2-ylethanone has a molecular weight of 413.93 g/mol, XLogP of 3.07, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-2-pyridin-2-ylethanone is sourced from PubChem (CID 133495099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).