1-[4-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]-1,3-thiazolidin-3-yl]-3,3-dimethylbutan-1-one

C18H24N4O2S — CID 120892611

IUPAC1-[4-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]-1,3-thiazolidin-3-yl]-3,3-dimethylbutan-1-one
SMILESCC(C)(C)CC(=O)N1CSCC1c1nc(-c2ccc(CN)cc2)no1
InChIInChI=1S/C18H24N4O2S/c1-18(2,3)8-15(23)22-11-25-10-14(22)17-20-16(21-24-17)13-6-4-12(9-19)5-7-13/h4-7,14H,8-11,19H2,1-3H3
InChIKeySQDQKHMWEUTCLZ-UHFFFAOYSA-N
MW360.48 g/mol
LogP3.21
Rot. Bonds4

About 1-[4-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]-1,3-thiazolidin-3-yl]-3,3-dimethylbutan-1-one

1-[4-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]-1,3-thiazolidin-3-yl]-3,3-dimethylbutan-1-one (PubChem CID 120892611) has the molecular formula C18H24N4O2S and a molecular weight of 360.48 g/mol. Its IUPAC name is 1-[4-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]-1,3-thiazolidin-3-yl]-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name1-[4-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]-1,3-thiazolidin-3-yl]-3,3-dimethylbutan-1-one
PubChem CID120892611
Molecular FormulaC18H24N4O2S
Molecular Weight360.48 g/mol
Exact Mass360.16
IUPAC Name1-[4-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]-1,3-thiazolidin-3-yl]-3,3-dimethylbutan-1-one
SMILESCC(C)(C)CC(=O)N1CSCC1c1nc(-c2ccc(CN)cc2)no1
InChIInChI=1S/C18H24N4O2S/c1-18(2,3)8-15(23)22-11-25-10-14(22)17-20-16(21-24-17)13-6-4-12(9-19)5-7-13/h4-7,14H,8-11,19H2,1-3H3
InChIKeySQDQKHMWEUTCLZ-UHFFFAOYSA-N
XLogP3.21
TPSA85.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.48
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]propan-1-one
CID 120892869
1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one
CID 4537441
[2-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-cyclopentylmethanone
CID 120892517
1-[4-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one
CID 42760259
[4-[5-(1-benzylpyrrolidin-2-yl)-1,2,4-oxadiazol-3-yl]phenyl]methanamine
CID 120892545
1-[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one
CID 42760440
1-[2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one
CID 3903345
3-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]-7a-methyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one;hydrochloride
CID 120892748
4-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
CID 120892563
4-[[4-hydroxy-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methyl]benzoic acid
CID 74507350
4-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]-N-(2,2-dimethylpropyl)benzamide;hydrochloride
CID 120892792
4-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]-1-(4-propylphenyl)pyrrolidin-2-one
CID 120893123

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]-1,3-thiazolidin-3-yl]-3,3-dimethylbutan-1-one?
The IUPAC name of 1-[4-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]-1,3-thiazolidin-3-yl]-3,3-dimethylbutan-1-one (CID 120892611) is 1-[4-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]-1,3-thiazolidin-3-yl]-3,3-dimethylbutan-1-one.
What is the SMILES notation for 1-[4-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]-1,3-thiazolidin-3-yl]-3,3-dimethylbutan-1-one?
The canonical SMILES for 1-[4-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]-1,3-thiazolidin-3-yl]-3,3-dimethylbutan-1-one is CC(C)(C)CC(=O)N1CSCC1c1nc(-c2ccc(CN)cc2)no1.
What is the InChIKey of 1-[4-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]-1,3-thiazolidin-3-yl]-3,3-dimethylbutan-1-one?
The InChIKey is SQDQKHMWEUTCLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O2S/c1-18(2,3)8-15(23)22-11-25-10-14(22)17-20-16(21-24-17)13-6-4-12(9-19)5-7-13/h4-7,14H,8-11,19H2,1-3H3.
What are the key properties of 1-[4-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]-1,3-thiazolidin-3-yl]-3,3-dimethylbutan-1-one?
1-[4-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]-1,3-thiazolidin-3-yl]-3,3-dimethylbutan-1-one has a molecular weight of 360.48 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]-1,3-thiazolidin-3-yl]-3,3-dimethylbutan-1-one is sourced from PubChem (CID 120892611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).