N-[(S)-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-phenylmethyl]-4-propan-2-ylaniline

C24H22ClN3O — CID 41173442

IUPACN-[(S)-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-phenylmethyl]-4-propan-2-ylaniline
SMILESCC(C)c1ccc(N[C@@H](c2ccccc2)c2nnc(-c3ccccc3Cl)o2)cc1
InChIInChI=1S/C24H22ClN3O/c1-16(2)17-12-14-19(15-13-17)26-22(18-8-4-3-5-9-18)24-28-27-23(29-24)20-10-6-7-11-21(20)25/h3-16,22,26H,1-2H3/t22-/m0/s1
InChIKeyKCKBGIJWNRQSAU-QFIPXVFZSA-N
MW403.91 g/mol
LogP6.71
Rot. Bonds6

About N-[(S)-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-phenylmethyl]-4-propan-2-ylaniline

N-[(S)-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-phenylmethyl]-4-propan-2-ylaniline (PubChem CID 41173442) has the molecular formula C24H22ClN3O and a molecular weight of 403.91 g/mol. Its IUPAC name is N-[(S)-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-phenylmethyl]-4-propan-2-ylaniline.

Molecular Properties

Compound NameN-[(S)-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-phenylmethyl]-4-propan-2-ylaniline
PubChem CID41173442
Molecular FormulaC24H22ClN3O
Molecular Weight403.91 g/mol
Exact Mass403.15
IUPAC NameN-[(S)-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-phenylmethyl]-4-propan-2-ylaniline
SMILESCC(C)c1ccc(N[C@@H](c2ccccc2)c2nnc(-c3ccccc3Cl)o2)cc1
InChIInChI=1S/C24H22ClN3O/c1-16(2)17-12-14-19(15-13-17)26-22(18-8-4-3-5-9-18)24-28-27-23(29-24)20-10-6-7-11-21(20)25/h3-16,22,26H,1-2H3/t22-/m0/s1
InChIKeyKCKBGIJWNRQSAU-QFIPXVFZSA-N
XLogP6.71
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.91
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-N-[(R)-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-phenylmethyl]-4-methylaniline
CID 40646118
3-chloro-N-[(S)-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-phenylmethyl]-4-methoxyaniline
CID 41142796
N-[(4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-propan-2-ylaniline
CID 20944407
N-[(4-chlorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-fluoroaniline
CID 22432811
3-chloro-N-[(R)-(4-chlorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-fluoroaniline
CID 92656819
N-[(R)-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-phenylmethyl]-4-methylbenzamide
CID 28886205
3-chloro-N-[(4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-methylaniline
CID 22432969
1-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-phenylmethyl]-3-(3-fluoro-4-methylphenyl)urea
CID 20960259
1-[(S)-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-phenylmethyl]-3-(3-fluoro-4-methylphenyl)urea
CID 28914854
4-chloro-N-[(R)-(3-chlorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline
CID 92700621
4-bromo-N-[(R)-[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]-phenylmethyl]-3-methylaniline
CID 41123778
N-[(R)-[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]-phenylmethyl]-3,5-dimethoxyaniline
CID 92700747

Frequently Asked Questions

What is the IUPAC name of N-[(S)-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-phenylmethyl]-4-propan-2-ylaniline?
The IUPAC name of N-[(S)-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-phenylmethyl]-4-propan-2-ylaniline (CID 41173442) is N-[(S)-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-phenylmethyl]-4-propan-2-ylaniline.
What is the SMILES notation for N-[(S)-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-phenylmethyl]-4-propan-2-ylaniline?
The canonical SMILES for N-[(S)-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-phenylmethyl]-4-propan-2-ylaniline is CC(C)c1ccc(N[C@@H](c2ccccc2)c2nnc(-c3ccccc3Cl)o2)cc1.
What is the InChIKey of N-[(S)-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-phenylmethyl]-4-propan-2-ylaniline?
The InChIKey is KCKBGIJWNRQSAU-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H22ClN3O/c1-16(2)17-12-14-19(15-13-17)26-22(18-8-4-3-5-9-18)24-28-27-23(29-24)20-10-6-7-11-21(20)25/h3-16,22,26H,1-2H3/t22-/m0/s1.
What are the key properties of N-[(S)-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-phenylmethyl]-4-propan-2-ylaniline?
N-[(S)-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-phenylmethyl]-4-propan-2-ylaniline has a molecular weight of 403.91 g/mol, XLogP of 6.71, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-phenylmethyl]-4-propan-2-ylaniline is sourced from PubChem (CID 41173442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).