N-[(1S)-2-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propyl]-4-propoxybenzamide

C18H22N6O3 — CID 125434391

IUPACN-[(1S)-2-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propyl]-4-propoxybenzamide
SMILESCCCOc1ccc(C(=O)N[C@H](c2nc(-c3ncn[nH]3)no2)C(C)C)cc1
InChIInChI=1S/C18H22N6O3/c1-4-9-26-13-7-5-12(6-8-13)17(25)21-14(11(2)3)18-22-16(24-27-18)15-19-10-20-23-15/h5-8,10-11,14H,4,9H2,1-3H3,(H,21,25)(H,19,20,23)/t14-/m0/s1
InChIKeyMVAOXCPBGUDFKA-AWEZNQCLSA-N
MW370.41 g/mol
LogP2.77
Rot. Bonds8

About N-[(1S)-2-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propyl]-4-propoxybenzamide

N-[(1S)-2-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propyl]-4-propoxybenzamide (PubChem CID 125434391) has the molecular formula C18H22N6O3 and a molecular weight of 370.41 g/mol. Its IUPAC name is N-[(1S)-2-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propyl]-4-propoxybenzamide.

Molecular Properties

Compound NameN-[(1S)-2-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propyl]-4-propoxybenzamide
PubChem CID125434391
Molecular FormulaC18H22N6O3
Molecular Weight370.41 g/mol
Exact Mass370.18
IUPAC NameN-[(1S)-2-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propyl]-4-propoxybenzamide
SMILESCCCOc1ccc(C(=O)N[C@H](c2nc(-c3ncn[nH]3)no2)C(C)C)cc1
InChIInChI=1S/C18H22N6O3/c1-4-9-26-13-7-5-12(6-8-13)17(25)21-14(11(2)3)18-22-16(24-27-18)15-19-10-20-23-15/h5-8,10-11,14H,4,9H2,1-3H3,(H,21,25)(H,19,20,23)/t14-/m0/s1
InChIKeyMVAOXCPBGUDFKA-AWEZNQCLSA-N
XLogP2.77
TPSA118.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propyl]-1-oxidopyridin-1-ium-4-carboxamide
CID 166179775
1-[(1R)-2-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propyl]-3-prop-2-enylurea
CID 97239707
2,4,5-trimethyl-N-[2-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propyl]thieno[2,3-d]pyrimidine-6-carboxamide
CID 155944253
butyl 4-[[(1R)-3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butyl]carbamoylamino]benzoate
CID 97349345
3-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]pentan-2-one
CID 63346716
(1S)-2-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 29274008
N-[2-methyl-1-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propyl]-4-(trifluoromethoxy)benzamide
CID 51133659
4-butoxy-N-(1H-1,2,4-triazol-5-yl)benzamide
CID 7376074
N-[2-(4-propan-2-ylphenoxy)ethyl]-3-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propanamide
CID 51129707
N-(1-hydroxypropan-2-yl)-4-propoxybenzamide
CID 43418970
tert-butyl 4-[[[(1R)-2-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propyl]amino]methyl]piperidine-1-carboxylate
CID 97326197
N-[(1R)-2,2-dimethyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propyl]-2-(4-methoxyphenyl)-1,3-thiazole-4-carboxamide
CID 97070699

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propyl]-4-propoxybenzamide?
The IUPAC name of N-[(1S)-2-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propyl]-4-propoxybenzamide (CID 125434391) is N-[(1S)-2-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propyl]-4-propoxybenzamide.
What is the SMILES notation for N-[(1S)-2-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propyl]-4-propoxybenzamide?
The canonical SMILES for N-[(1S)-2-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propyl]-4-propoxybenzamide is CCCOc1ccc(C(=O)N[C@H](c2nc(-c3ncn[nH]3)no2)C(C)C)cc1.
What is the InChIKey of N-[(1S)-2-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propyl]-4-propoxybenzamide?
The InChIKey is MVAOXCPBGUDFKA-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H22N6O3/c1-4-9-26-13-7-5-12(6-8-13)17(25)21-14(11(2)3)18-22-16(24-27-18)15-19-10-20-23-15/h5-8,10-11,14H,4,9H2,1-3H3,(H,21,25)(H,19,20,23)/t14-/m0/s1.
What are the key properties of N-[(1S)-2-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propyl]-4-propoxybenzamide?
N-[(1S)-2-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propyl]-4-propoxybenzamide has a molecular weight of 370.41 g/mol, XLogP of 2.77, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propyl]-4-propoxybenzamide is sourced from PubChem (CID 125434391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).