2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)butanamide

C19H23N5O3S2 — CID 43869921

IUPAC2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)butanamide
SMILESCCC(Sc1nnc(C(C)Oc2cccc(OC)c2)n1C)C(=O)Nc1nccs1
InChIInChI=1S/C19H23N5O3S2/c1-5-15(17(25)21-18-20-9-10-28-18)29-19-23-22-16(24(19)3)12(2)27-14-8-6-7-13(11-14)26-4/h6-12,15H,5H2,1-4H3,(H,20,21,25)
InChIKeyBHIRUNVLNRYSCV-UHFFFAOYSA-N
MW433.56 g/mol
LogP3.93
Rot. Bonds9

About 2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)butanamide

2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)butanamide (PubChem CID 43869921) has the molecular formula C19H23N5O3S2 and a molecular weight of 433.56 g/mol. Its IUPAC name is 2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)butanamide.

Molecular Properties

Compound Name2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)butanamide
PubChem CID43869921
Molecular FormulaC19H23N5O3S2
Molecular Weight433.56 g/mol
Exact Mass433.12
IUPAC Name2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)butanamide
SMILESCCC(Sc1nnc(C(C)Oc2cccc(OC)c2)n1C)C(=O)Nc1nccs1
InChIInChI=1S/C19H23N5O3S2/c1-5-15(17(25)21-18-20-9-10-28-18)29-19-23-22-16(24(19)3)12(2)27-14-8-6-7-13(11-14)26-4/h6-12,15H,5H2,1-4H3,(H,20,21,25)
InChIKeyBHIRUNVLNRYSCV-UHFFFAOYSA-N
XLogP3.93
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.56
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-[[4-ethyl-5-[1-(2-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)butanamide
CID 43869011
2-[[4-propan-2-yl-5-[1-(2-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)butanamide
CID 43866772
2-[[5-[1-(4-fluorophenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)butanamide
CID 43868465
2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 43870586
N-(2-fluorophenyl)-2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butanamide
CID 43883593
N-(2,4-difluorophenyl)-2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butanamide
CID 43883660
2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)propanamide
CID 43869937
N-(2-ethylphenyl)-2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43870017
4-methoxy-N-[(1R)-1-[4-methyl-5-[(2S)-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 40990102
2-(3-methyl-4-oxoquinazolin-2-yl)sulfanyl-N-(1,3-thiazol-2-yl)butanamide
CID 23914436
(2S)-2-[[4-(2-methylpropyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)butanamide
CID 39819198
2-(1-phenyltetrazol-5-yl)sulfanyl-N-(1,3-thiazol-2-yl)butanamide
CID 2952050

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)butanamide?
The IUPAC name of 2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)butanamide (CID 43869921) is 2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)butanamide.
What is the SMILES notation for 2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)butanamide?
The canonical SMILES for 2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)butanamide is CCC(Sc1nnc(C(C)Oc2cccc(OC)c2)n1C)C(=O)Nc1nccs1.
What is the InChIKey of 2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)butanamide?
The InChIKey is BHIRUNVLNRYSCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O3S2/c1-5-15(17(25)21-18-20-9-10-28-18)29-19-23-22-16(24(19)3)12(2)27-14-8-6-7-13(11-14)26-4/h6-12,15H,5H2,1-4H3,(H,20,21,25).
What are the key properties of 2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)butanamide?
2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)butanamide has a molecular weight of 433.56 g/mol, XLogP of 3.93, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)butanamide is sourced from PubChem (CID 43869921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).