azetidin-1-yl-[3-[5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]phenyl]methanone

C22H29N5OS — CID 58430796

IUPACazetidin-1-yl-[3-[5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]phenyl]methanone
SMILESO=C(c1cccc(-c2nnc(N3CCC(N4CCCCC4)CC3)s2)c1)N1CCC1
InChIInChI=1S/C22H29N5OS/c28-21(26-12-5-13-26)18-7-4-6-17(16-18)20-23-24-22(29-20)27-14-8-19(9-15-27)25-10-2-1-3-11-25/h4,6-7,16,19H,1-3,5,8-15H2
InChIKeyQJMNPQQZDBHAIW-UHFFFAOYSA-N
MW411.58 g/mol
LogP3.51
Rot. Bonds4

About azetidin-1-yl-[3-[5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]phenyl]methanone

azetidin-1-yl-[3-[5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]phenyl]methanone (PubChem CID 58430796) has the molecular formula C22H29N5OS and a molecular weight of 411.58 g/mol. Its IUPAC name is azetidin-1-yl-[3-[5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]phenyl]methanone.

Molecular Properties

Compound Nameazetidin-1-yl-[3-[5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]phenyl]methanone
PubChem CID58430796
Molecular FormulaC22H29N5OS
Molecular Weight411.58 g/mol
Exact Mass411.21
IUPAC Nameazetidin-1-yl-[3-[5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]phenyl]methanone
SMILESO=C(c1cccc(-c2nnc(N3CCC(N4CCCCC4)CC3)s2)c1)N1CCC1
InChIInChI=1S/C22H29N5OS/c28-21(26-12-5-13-26)18-7-4-6-17(16-18)20-23-24-22(29-20)27-14-8-19(9-15-27)25-10-2-1-3-11-25/h4,6-7,16,19H,1-3,5,8-15H2
InChIKeyQJMNPQQZDBHAIW-UHFFFAOYSA-N
XLogP3.51
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.58
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-[5-(4-Piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]phenyl]ethanone
CID 45377916
1-[3-[5-(4-Piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]phenyl]ethanone
CID 53319170
1-[4-[5-(4-Piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]phenyl]ethanone
CID 53320008
N,N-dimethyl-3-[5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]benzamide
CID 58430715
2-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-N-propylbenzamide
CID 1444802
N-butyl-N-[5-[3-[(dimethylamino)methyl]phenyl]-1,3,4-thiadiazol-2-yl]-4-(trifluoromethyl)benzamide
CID 70685209
2-Benzyl-8-(5-ethyl-1,3,4-thiadiazol-2-yl)-2,8-diazaspiro[5.5]undecan-3-one
CID 70753068
1-[4-Fluoro-3-[5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]phenyl]ethanone
CID 58430691
(4-Cyclohexylphenyl)-[3-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]azetidin-1-yl]methanone
CID 68781272
N-[5-[4-[2-(azetidin-1-yl)ethyl]phenyl]-1,3,4-thiadiazol-2-yl]-N-butyl-2-fluorobenzamide
CID 90991673
N-butyl-N-[5-[4-[(2-ethylazetidin-1-yl)methyl]phenyl]-1,3,4-thiadiazol-2-yl]-2-fluorobenzamide
CID 91302447
N-butyl-N-[5-(3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]-2-fluorobenzamide
CID 174634864

Frequently Asked Questions

What is the IUPAC name of azetidin-1-yl-[3-[5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]phenyl]methanone?
The IUPAC name of azetidin-1-yl-[3-[5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]phenyl]methanone (CID 58430796) is azetidin-1-yl-[3-[5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]phenyl]methanone.
What is the SMILES notation for azetidin-1-yl-[3-[5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]phenyl]methanone?
The canonical SMILES for azetidin-1-yl-[3-[5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]phenyl]methanone is O=C(c1cccc(-c2nnc(N3CCC(N4CCCCC4)CC3)s2)c1)N1CCC1.
What is the InChIKey of azetidin-1-yl-[3-[5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]phenyl]methanone?
The InChIKey is QJMNPQQZDBHAIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5OS/c28-21(26-12-5-13-26)18-7-4-6-17(16-18)20-23-24-22(29-20)27-14-8-19(9-15-27)25-10-2-1-3-11-25/h4,6-7,16,19H,1-3,5,8-15H2.
What are the key properties of azetidin-1-yl-[3-[5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]phenyl]methanone?
azetidin-1-yl-[3-[5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]phenyl]methanone has a molecular weight of 411.58 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for azetidin-1-yl-[3-[5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]phenyl]methanone is sourced from PubChem (CID 58430796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).