tert-butyl 2-[(3-phenyl-1,2,4-thiadiazol-5-yl)carbamoyl]azetidine-1-carboxylate

C17H20N4O3S — CID 77437944

IUPACtert-butyl 2-[(3-phenyl-1,2,4-thiadiazol-5-yl)carbamoyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC1C(=O)Nc1nc(-c2ccccc2)ns1
InChIInChI=1S/C17H20N4O3S/c1-17(2,3)24-16(23)21-10-9-12(21)14(22)19-15-18-13(20-25-15)11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,18,19,20,22)
InChIKeyBKFQVGNKCOKFKO-UHFFFAOYSA-N
MW360.44 g/mol
LogP3.15
Rot. Bonds3

About tert-butyl 2-[(3-phenyl-1,2,4-thiadiazol-5-yl)carbamoyl]azetidine-1-carboxylate

tert-butyl 2-[(3-phenyl-1,2,4-thiadiazol-5-yl)carbamoyl]azetidine-1-carboxylate (PubChem CID 77437944) has the molecular formula C17H20N4O3S and a molecular weight of 360.44 g/mol. Its IUPAC name is tert-butyl 2-[(3-phenyl-1,2,4-thiadiazol-5-yl)carbamoyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(3-phenyl-1,2,4-thiadiazol-5-yl)carbamoyl]azetidine-1-carboxylate
PubChem CID77437944
Molecular FormulaC17H20N4O3S
Molecular Weight360.44 g/mol
Exact Mass360.13
IUPAC Nametert-butyl 2-[(3-phenyl-1,2,4-thiadiazol-5-yl)carbamoyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC1C(=O)Nc1nc(-c2ccccc2)ns1
InChIInChI=1S/C17H20N4O3S/c1-17(2,3)24-16(23)21-10-9-12(21)14(22)19-15-18-13(20-25-15)11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,18,19,20,22)
InChIKeyBKFQVGNKCOKFKO-UHFFFAOYSA-N
XLogP3.15
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 2-(1,3-benzothiazol-2-ylcarbamoyl)azetidine-1-carboxylate
CID 91536144
tert-butyl (2S)-2-benzoylazetidine-1-carboxylate
CID 137368495
N-(3-phenyl-1,2,4-thiadiazol-5-yl)cyclohexanecarboxamide
CID 10637031
tert-butyl (2S)-2-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)carbamoyl]azetidine-1-carboxylate
CID 67953726
tert-butyl 2-[(4-fluoro-1,3-benzothiazol-2-yl)carbamoyl]azetidine-1-carboxylate
CID 90832899
tert-butyl (2R)-2-(phenylcarbamoyl)piperidine-1-carboxylate
CID 52774591
tert-butyl (2R)-2-(phenylmethoxycarbamoyl)azetidine-1-carboxylate
CID 87540100
tert-butyl (2S)-5-fluoro-2-[(6-methyl-2-pyridinyl)carbamoyl]azepane-1-carboxylate
CID 135178980
tert-butyl (2S)-2-[(4-phenoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 70174711
tert-butyl (2S)-2-[[6-[(2,2,2-trifluoroacetyl)amino]-2-pyridinyl]carbamoyl]pyrrolidine-1-carboxylate
CID 71725570
(2S,4S)-1-(4,4-difluorocyclohexanecarbonyl)-4-hydroxy-N-(3-phenyl-1,2,4-thiadiazol-5-yl)pyrrolidine-2-carboxamide
CID 67953260
tert-butyl 2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]azetidine-1-carboxylate
CID 154627619

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3-phenyl-1,2,4-thiadiazol-5-yl)carbamoyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[(3-phenyl-1,2,4-thiadiazol-5-yl)carbamoyl]azetidine-1-carboxylate (CID 77437944) is tert-butyl 2-[(3-phenyl-1,2,4-thiadiazol-5-yl)carbamoyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(3-phenyl-1,2,4-thiadiazol-5-yl)carbamoyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(3-phenyl-1,2,4-thiadiazol-5-yl)carbamoyl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC1C(=O)Nc1nc(-c2ccccc2)ns1.
What is the InChIKey of tert-butyl 2-[(3-phenyl-1,2,4-thiadiazol-5-yl)carbamoyl]azetidine-1-carboxylate?
The InChIKey is BKFQVGNKCOKFKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3S/c1-17(2,3)24-16(23)21-10-9-12(21)14(22)19-15-18-13(20-25-15)11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,18,19,20,22).
What are the key properties of tert-butyl 2-[(3-phenyl-1,2,4-thiadiazol-5-yl)carbamoyl]azetidine-1-carboxylate?
tert-butyl 2-[(3-phenyl-1,2,4-thiadiazol-5-yl)carbamoyl]azetidine-1-carboxylate has a molecular weight of 360.44 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3-phenyl-1,2,4-thiadiazol-5-yl)carbamoyl]azetidine-1-carboxylate is sourced from PubChem (CID 77437944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).