2-chloro-4-[[(1R,2S)-2-hydroxy-1-[5-(4-methoxyphenyl)-2,3-dihydro-1,3,4-oxadiazol-2-yl]propyl]amino]-3-methylbenzonitrile

C20H21ClN4O3 — CID 70986256

IUPAC2-chloro-4-[[(1R,2S)-2-hydroxy-1-[5-(4-methoxyphenyl)-2,3-dihydro-1,3,4-oxadiazol-2-yl]propyl]amino]-3-methylbenzonitrile
SMILESCOc1ccc(C2=NNC([C@H](Nc3ccc(C#N)c(Cl)c3C)[C@H](C)O)O2)cc1
InChIInChI=1S/C20H21ClN4O3/c1-11-16(9-6-14(10-22)17(11)21)23-18(12(2)26)20-25-24-19(28-20)13-4-7-15(27-3)8-5-13/h4-9,12,18,20,23,25-26H,1-3H3/t12-,18+,20?/m0/s1
InChIKeyBMOUUTZGXMSPBK-MDFVTEJWSA-N
MW400.87 g/mol
LogP3.00
Rot. Bonds6

About 2-chloro-4-[[(1R,2S)-2-hydroxy-1-[5-(4-methoxyphenyl)-2,3-dihydro-1,3,4-oxadiazol-2-yl]propyl]amino]-3-methylbenzonitrile

2-chloro-4-[[(1R,2S)-2-hydroxy-1-[5-(4-methoxyphenyl)-2,3-dihydro-1,3,4-oxadiazol-2-yl]propyl]amino]-3-methylbenzonitrile (PubChem CID 70986256) has the molecular formula C20H21ClN4O3 and a molecular weight of 400.87 g/mol. Its IUPAC name is 2-chloro-4-[[(1R,2S)-2-hydroxy-1-[5-(4-methoxyphenyl)-2,3-dihydro-1,3,4-oxadiazol-2-yl]propyl]amino]-3-methylbenzonitrile.

Molecular Properties

Compound Name2-chloro-4-[[(1R,2S)-2-hydroxy-1-[5-(4-methoxyphenyl)-2,3-dihydro-1,3,4-oxadiazol-2-yl]propyl]amino]-3-methylbenzonitrile
PubChem CID70986256
Molecular FormulaC20H21ClN4O3
Molecular Weight400.87 g/mol
Exact Mass400.13
IUPAC Name2-chloro-4-[[(1R,2S)-2-hydroxy-1-[5-(4-methoxyphenyl)-2,3-dihydro-1,3,4-oxadiazol-2-yl]propyl]amino]-3-methylbenzonitrile
SMILESCOc1ccc(C2=NNC([C@H](Nc3ccc(C#N)c(Cl)c3C)[C@H](C)O)O2)cc1
InChIInChI=1S/C20H21ClN4O3/c1-11-16(9-6-14(10-22)17(11)21)23-18(12(2)26)20-25-24-19(28-20)13-4-7-15(27-3)8-5-13/h4-9,12,18,20,23,25-26H,1-3H3/t12-,18+,20?/m0/s1
InChIKeyBMOUUTZGXMSPBK-MDFVTEJWSA-N
XLogP3.00
TPSA98.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.87
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-chloro-4-[[(1R,2S)-2-hydroxy-1-[5-(4-methoxyphenyl)-2,3-dihydro-1,3,4-oxadiazol-2-yl]propyl]amino]-3-methylbenzonitrile with MolForge

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Related Compounds

N'-[2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanoyl]-3-methoxybenzohydrazide
CID 77165951
2-chloro-4-[[1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-2-hydroxypropyl]amino]-3-methylbenzonitrile
CID 67006124
2-chloro-4-[[1-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-2-hydroxypropyl]amino]-3-methylbenzonitrile
CID 67007036
4-[[(1R,2S)-2-hydroxy-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]propyl]amino]-2-iodo-3-methylbenzonitrile
CID 70671953
2-chloro-4-[[(1S)-2-hydroxy-1-[5-(4-iodophenyl)-1,3,4-oxadiazol-2-yl]propyl]amino]-3-methylbenzonitrile
CID 68639379
N-[2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanoyl]-4-[(4-methoxyphenyl)methoxy]benzohydrazide
CID 91208225
2-chloro-4-[[2-hydroxy-1-[5-[4-(hydroxymethyl)phenyl]-1,3,4-oxadiazol-2-yl]propyl]amino]-3-methylbenzonitrile
CID 77165927
2-chloro-4-[[2-hydroxy-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]amino]-3-methylbenzonitrile
CID 67006431
2-chloro-4-(2,3-dihydroxypropylamino)-3-methylbenzonitrile
CID 126600352
2-chloro-4-[[(2S)-2,3-dihydroxypropyl]amino]-3-methylbenzonitrile
CID 126600350
2-(1-hydroxypropan-2-ylamino)-4-methoxybenzonitrile
CID 81305599
3-chloro-N'-[(2R,3S)-2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanoyl]benzohydrazide
CID 67006524

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[(1R,2S)-2-hydroxy-1-[5-(4-methoxyphenyl)-2,3-dihydro-1,3,4-oxadiazol-2-yl]propyl]amino]-3-methylbenzonitrile?
The IUPAC name of 2-chloro-4-[[(1R,2S)-2-hydroxy-1-[5-(4-methoxyphenyl)-2,3-dihydro-1,3,4-oxadiazol-2-yl]propyl]amino]-3-methylbenzonitrile (CID 70986256) is 2-chloro-4-[[(1R,2S)-2-hydroxy-1-[5-(4-methoxyphenyl)-2,3-dihydro-1,3,4-oxadiazol-2-yl]propyl]amino]-3-methylbenzonitrile.
What is the SMILES notation for 2-chloro-4-[[(1R,2S)-2-hydroxy-1-[5-(4-methoxyphenyl)-2,3-dihydro-1,3,4-oxadiazol-2-yl]propyl]amino]-3-methylbenzonitrile?
The canonical SMILES for 2-chloro-4-[[(1R,2S)-2-hydroxy-1-[5-(4-methoxyphenyl)-2,3-dihydro-1,3,4-oxadiazol-2-yl]propyl]amino]-3-methylbenzonitrile is COc1ccc(C2=NNC([C@H](Nc3ccc(C#N)c(Cl)c3C)[C@H](C)O)O2)cc1.
What is the InChIKey of 2-chloro-4-[[(1R,2S)-2-hydroxy-1-[5-(4-methoxyphenyl)-2,3-dihydro-1,3,4-oxadiazol-2-yl]propyl]amino]-3-methylbenzonitrile?
The InChIKey is BMOUUTZGXMSPBK-MDFVTEJWSA-N. The full InChI is InChI=1S/C20H21ClN4O3/c1-11-16(9-6-14(10-22)17(11)21)23-18(12(2)26)20-25-24-19(28-20)13-4-7-15(27-3)8-5-13/h4-9,12,18,20,23,25-26H,1-3H3/t12-,18+,20?/m0/s1.
What are the key properties of 2-chloro-4-[[(1R,2S)-2-hydroxy-1-[5-(4-methoxyphenyl)-2,3-dihydro-1,3,4-oxadiazol-2-yl]propyl]amino]-3-methylbenzonitrile?
2-chloro-4-[[(1R,2S)-2-hydroxy-1-[5-(4-methoxyphenyl)-2,3-dihydro-1,3,4-oxadiazol-2-yl]propyl]amino]-3-methylbenzonitrile has a molecular weight of 400.87 g/mol, XLogP of 3.00, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[(1R,2S)-2-hydroxy-1-[5-(4-methoxyphenyl)-2,3-dihydro-1,3,4-oxadiazol-2-yl]propyl]amino]-3-methylbenzonitrile is sourced from PubChem (CID 70986256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).