(1R)-1-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]ethanamine

C22H20ClN3OS — CID 8869846

IUPAC(1R)-1-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]ethanamine
SMILESCc1ccc([C@H](N[C@H](C)c2nnc(-c3cccc(Cl)c3)o2)c2cccs2)cc1
InChIInChI=1S/C22H20ClN3OS/c1-14-8-10-16(11-9-14)20(19-7-4-12-28-19)24-15(2)21-25-26-22(27-21)17-5-3-6-18(23)13-17/h3-13,15,20,24H,1-2H3/t15-,20+/m1/s1
InChIKeyTWQUDCYNOLYHPC-QRWLVFNGSA-N
MW409.94 g/mol
LogP6.20
Rot. Bonds6

About (1R)-1-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]ethanamine

(1R)-1-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]ethanamine (PubChem CID 8869846) has the molecular formula C22H20ClN3OS and a molecular weight of 409.94 g/mol. Its IUPAC name is (1R)-1-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]ethanamine.

Molecular Properties

Compound Name(1R)-1-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]ethanamine
PubChem CID8869846
Molecular FormulaC22H20ClN3OS
Molecular Weight409.94 g/mol
Exact Mass409.10
IUPAC Name(1R)-1-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]ethanamine
SMILESCc1ccc([C@H](N[C@H](C)c2nnc(-c3cccc(Cl)c3)o2)c2cccs2)cc1
InChIInChI=1S/C22H20ClN3OS/c1-14-8-10-16(11-9-14)20(19-7-4-12-28-19)24-15(2)21-25-26-22(27-21)17-5-3-6-18(23)13-17/h3-13,15,20,24H,1-2H3/t15-,20+/m1/s1
InChIKeyTWQUDCYNOLYHPC-QRWLVFNGSA-N
XLogP6.20
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.94
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1R)-1-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-[(S)-(4-methylphenyl)-phenylmethyl]ethanamine
CID 8641751
(1S)-1-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-[(R)-furan-2-yl(phenyl)methyl]ethanamine
CID 8756620
(1R)-1-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-[(S)-furan-2-yl(phenyl)methyl]ethanamine
CID 8756618
(1R)-N-[(S)-phenyl(thiophen-2-yl)methyl]-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethanamine
CID 9051645
[(1R)-1-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]ethyl]-[(S)-phenyl(thiophen-2-yl)methyl]azanium
CID 8866842
(1R)-N-[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethanamine
CID 8769570
(1R)-1-(4-chlorophenyl)-N-[(1R)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]ethanamine
CID 9043981
2-(3-chlorophenyl)-5-[1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-1,3,4-oxadiazole
CID 46527762
(1S)-1-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-[2-(4-methylpyrazol-1-yl)ethyl]ethanamine
CID 95346073
3-chloro-N-[(4-methylphenyl)-thiophen-2-ylmethyl]benzenesulfonamide
CID 18279348
2-(3-chlorophenyl)-5-[1-(1,3-thiazol-2-ylsulfanyl)ethyl]-1,3,4-oxadiazole
CID 56792037
2-(3-chlorophenyl)-5-[(1S)-1-(4-phenylpiperazin-1-yl)ethyl]-1,3,4-oxadiazole
CID 31308998

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]ethanamine?
The IUPAC name of (1R)-1-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]ethanamine (CID 8869846) is (1R)-1-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]ethanamine.
What is the SMILES notation for (1R)-1-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]ethanamine?
The canonical SMILES for (1R)-1-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]ethanamine is Cc1ccc([C@H](N[C@H](C)c2nnc(-c3cccc(Cl)c3)o2)c2cccs2)cc1.
What is the InChIKey of (1R)-1-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]ethanamine?
The InChIKey is TWQUDCYNOLYHPC-QRWLVFNGSA-N. The full InChI is InChI=1S/C22H20ClN3OS/c1-14-8-10-16(11-9-14)20(19-7-4-12-28-19)24-15(2)21-25-26-22(27-21)17-5-3-6-18(23)13-17/h3-13,15,20,24H,1-2H3/t15-,20+/m1/s1.
What are the key properties of (1R)-1-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]ethanamine?
(1R)-1-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]ethanamine has a molecular weight of 409.94 g/mol, XLogP of 6.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]ethanamine is sourced from PubChem (CID 8869846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).