(1S)-2-phenyl-N-[[1-[5-(piperidin-4-ylmethyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]methyl]cyclopropan-1-amine

C21H28N4O — CID 149424330

IUPAC(1S)-2-phenyl-N-[[1-[5-(piperidin-4-ylmethyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]methyl]cyclopropan-1-amine
SMILESc1ccc(C2C[C@@H]2NCC2(c3noc(CC4CCNCC4)n3)CC2)cc1
InChIInChI=1S/C21H28N4O/c1-2-4-16(5-3-1)17-13-18(17)23-14-21(8-9-21)20-24-19(26-25-20)12-15-6-10-22-11-7-15/h1-5,15,17-18,22-23H,6-14H2/t17?,18-/m0/s1
InChIKeyYTUKPOINKPTFQL-ZVAWYAOSSA-N
MW352.48 g/mol
LogP2.79
Rot. Bonds7

About (1S)-2-phenyl-N-[[1-[5-(piperidin-4-ylmethyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]methyl]cyclopropan-1-amine

(1S)-2-phenyl-N-[[1-[5-(piperidin-4-ylmethyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]methyl]cyclopropan-1-amine (PubChem CID 149424330) has the molecular formula C21H28N4O and a molecular weight of 352.48 g/mol. Its IUPAC name is (1S)-2-phenyl-N-[[1-[5-(piperidin-4-ylmethyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]methyl]cyclopropan-1-amine.

Molecular Properties

Compound Name(1S)-2-phenyl-N-[[1-[5-(piperidin-4-ylmethyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]methyl]cyclopropan-1-amine
PubChem CID149424330
Molecular FormulaC21H28N4O
Molecular Weight352.48 g/mol
Exact Mass352.23
IUPAC Name(1S)-2-phenyl-N-[[1-[5-(piperidin-4-ylmethyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]methyl]cyclopropan-1-amine
SMILESc1ccc(C2C[C@@H]2NCC2(c3noc(CC4CCNCC4)n3)CC2)cc1
InChIInChI=1S/C21H28N4O/c1-2-4-16(5-3-1)17-13-18(17)23-14-21(8-9-21)20-24-19(26-25-20)12-15-6-10-22-11-7-15/h1-5,15,17-18,22-23H,6-14H2/t17?,18-/m0/s1
InChIKeyYTUKPOINKPTFQL-ZVAWYAOSSA-N
XLogP2.79
TPSA62.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S)-2-phenyl-N-[[1-[5-(piperidin-4-ylmethyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]methyl]cyclopropan-1-amine?
The IUPAC name of (1S)-2-phenyl-N-[[1-[5-(piperidin-4-ylmethyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]methyl]cyclopropan-1-amine (CID 149424330) is (1S)-2-phenyl-N-[[1-[5-(piperidin-4-ylmethyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]methyl]cyclopropan-1-amine.
What is the SMILES notation for (1S)-2-phenyl-N-[[1-[5-(piperidin-4-ylmethyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]methyl]cyclopropan-1-amine?
The canonical SMILES for (1S)-2-phenyl-N-[[1-[5-(piperidin-4-ylmethyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]methyl]cyclopropan-1-amine is c1ccc(C2C[C@@H]2NCC2(c3noc(CC4CCNCC4)n3)CC2)cc1.
What is the InChIKey of (1S)-2-phenyl-N-[[1-[5-(piperidin-4-ylmethyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]methyl]cyclopropan-1-amine?
The InChIKey is YTUKPOINKPTFQL-ZVAWYAOSSA-N. The full InChI is InChI=1S/C21H28N4O/c1-2-4-16(5-3-1)17-13-18(17)23-14-21(8-9-21)20-24-19(26-25-20)12-15-6-10-22-11-7-15/h1-5,15,17-18,22-23H,6-14H2/t17?,18-/m0/s1.
What are the key properties of (1S)-2-phenyl-N-[[1-[5-(piperidin-4-ylmethyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]methyl]cyclopropan-1-amine?
(1S)-2-phenyl-N-[[1-[5-(piperidin-4-ylmethyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]methyl]cyclopropan-1-amine has a molecular weight of 352.48 g/mol, XLogP of 2.79, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-phenyl-N-[[1-[5-(piperidin-4-ylmethyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]methyl]cyclopropan-1-amine is sourced from PubChem (CID 149424330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).