N-[[1-[5-(1,3-benzothiazol-5-yl)-1,2,4-oxadiazol-3-yl]cyclobutyl]methyl]-2-phenylcyclopropan-1-amine

C23H22N4OS — CID 155265813

IUPACN-[[1-[5-(1,3-benzothiazol-5-yl)-1,2,4-oxadiazol-3-yl]cyclobutyl]methyl]-2-phenylcyclopropan-1-amine
SMILESc1ccc(C2CC2NCC2(c3noc(-c4ccc5scnc5c4)n3)CCC2)cc1
InChIInChI=1S/C23H22N4OS/c1-2-5-15(6-3-1)17-12-18(17)24-13-23(9-4-10-23)22-26-21(28-27-22)16-7-8-20-19(11-16)25-14-29-20/h1-3,5-8,11,14,17-18,24H,4,9-10,12-13H2
InChIKeyMULUBIUFZJLPQS-UHFFFAOYSA-N
MW402.52 g/mol
LogP4.91
Rot. Bonds6

About N-[[1-[5-(1,3-benzothiazol-5-yl)-1,2,4-oxadiazol-3-yl]cyclobutyl]methyl]-2-phenylcyclopropan-1-amine

N-[[1-[5-(1,3-benzothiazol-5-yl)-1,2,4-oxadiazol-3-yl]cyclobutyl]methyl]-2-phenylcyclopropan-1-amine (PubChem CID 155265813) has the molecular formula C23H22N4OS and a molecular weight of 402.52 g/mol. Its IUPAC name is N-[[1-[5-(1,3-benzothiazol-5-yl)-1,2,4-oxadiazol-3-yl]cyclobutyl]methyl]-2-phenylcyclopropan-1-amine.

Molecular Properties

Compound NameN-[[1-[5-(1,3-benzothiazol-5-yl)-1,2,4-oxadiazol-3-yl]cyclobutyl]methyl]-2-phenylcyclopropan-1-amine
PubChem CID155265813
Molecular FormulaC23H22N4OS
Molecular Weight402.52 g/mol
Exact Mass402.15
IUPAC NameN-[[1-[5-(1,3-benzothiazol-5-yl)-1,2,4-oxadiazol-3-yl]cyclobutyl]methyl]-2-phenylcyclopropan-1-amine
SMILESc1ccc(C2CC2NCC2(c3noc(-c4ccc5scnc5c4)n3)CCC2)cc1
InChIInChI=1S/C23H22N4OS/c1-2-5-15(6-3-1)17-12-18(17)24-13-23(9-4-10-23)22-26-21(28-27-22)16-7-8-20-19(11-16)25-14-29-20/h1-3,5-8,11,14,17-18,24H,4,9-10,12-13H2
InChIKeyMULUBIUFZJLPQS-UHFFFAOYSA-N
XLogP4.91
TPSA63.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[5-(1,3-benzothiazol-5-yl)-1,2,4-oxadiazol-3-yl]cyclobutyl]methyl]-2-phenylcyclopropan-1-amine?
The IUPAC name of N-[[1-[5-(1,3-benzothiazol-5-yl)-1,2,4-oxadiazol-3-yl]cyclobutyl]methyl]-2-phenylcyclopropan-1-amine (CID 155265813) is N-[[1-[5-(1,3-benzothiazol-5-yl)-1,2,4-oxadiazol-3-yl]cyclobutyl]methyl]-2-phenylcyclopropan-1-amine.
What is the SMILES notation for N-[[1-[5-(1,3-benzothiazol-5-yl)-1,2,4-oxadiazol-3-yl]cyclobutyl]methyl]-2-phenylcyclopropan-1-amine?
The canonical SMILES for N-[[1-[5-(1,3-benzothiazol-5-yl)-1,2,4-oxadiazol-3-yl]cyclobutyl]methyl]-2-phenylcyclopropan-1-amine is c1ccc(C2CC2NCC2(c3noc(-c4ccc5scnc5c4)n3)CCC2)cc1.
What is the InChIKey of N-[[1-[5-(1,3-benzothiazol-5-yl)-1,2,4-oxadiazol-3-yl]cyclobutyl]methyl]-2-phenylcyclopropan-1-amine?
The InChIKey is MULUBIUFZJLPQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4OS/c1-2-5-15(6-3-1)17-12-18(17)24-13-23(9-4-10-23)22-26-21(28-27-22)16-7-8-20-19(11-16)25-14-29-20/h1-3,5-8,11,14,17-18,24H,4,9-10,12-13H2.
What are the key properties of N-[[1-[5-(1,3-benzothiazol-5-yl)-1,2,4-oxadiazol-3-yl]cyclobutyl]methyl]-2-phenylcyclopropan-1-amine?
N-[[1-[5-(1,3-benzothiazol-5-yl)-1,2,4-oxadiazol-3-yl]cyclobutyl]methyl]-2-phenylcyclopropan-1-amine has a molecular weight of 402.52 g/mol, XLogP of 4.91, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[5-(1,3-benzothiazol-5-yl)-1,2,4-oxadiazol-3-yl]cyclobutyl]methyl]-2-phenylcyclopropan-1-amine is sourced from PubChem (CID 155265813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).