N-[[4-benzyl-5-[[(2R)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2-pyridin-2-ylsulfanylacetamide

C22H25N5O2S2 — CID 42430120

IUPACN-[[4-benzyl-5-[[(2R)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2-pyridin-2-ylsulfanylacetamide
SMILESO=C(CSc1ccccn1)NCc1nnc(SC[C@H]2CCCO2)n1Cc1ccccc1
InChIInChI=1S/C22H25N5O2S2/c28-20(16-30-21-10-4-5-11-23-21)24-13-19-25-26-22(31-15-18-9-6-12-29-18)27(19)14-17-7-2-1-3-8-17/h1-5,7-8,10-11,18H,6,9,12-16H2,(H,24,28)/t18-/m1/s1
InChIKeyAHBZGZHYDPPDJU-GOSISDBHSA-N
MW455.61 g/mol
LogP3.40
Rot. Bonds10

About N-[[4-benzyl-5-[[(2R)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2-pyridin-2-ylsulfanylacetamide

N-[[4-benzyl-5-[[(2R)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2-pyridin-2-ylsulfanylacetamide (PubChem CID 42430120) has the molecular formula C22H25N5O2S2 and a molecular weight of 455.61 g/mol. Its IUPAC name is N-[[4-benzyl-5-[[(2R)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2-pyridin-2-ylsulfanylacetamide.

Molecular Properties

Compound NameN-[[4-benzyl-5-[[(2R)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2-pyridin-2-ylsulfanylacetamide
PubChem CID42430120
Molecular FormulaC22H25N5O2S2
Molecular Weight455.61 g/mol
Exact Mass455.14
IUPAC NameN-[[4-benzyl-5-[[(2R)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2-pyridin-2-ylsulfanylacetamide
SMILESO=C(CSc1ccccn1)NCc1nnc(SC[C@H]2CCCO2)n1Cc1ccccc1
InChIInChI=1S/C22H25N5O2S2/c28-20(16-30-21-10-4-5-11-23-21)24-13-19-25-26-22(31-15-18-9-6-12-29-18)27(19)14-17-7-2-1-3-8-17/h1-5,7-8,10-11,18H,6,9,12-16H2,(H,24,28)/t18-/m1/s1
InChIKeyAHBZGZHYDPPDJU-GOSISDBHSA-N
XLogP3.40
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.61
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[[4-benzyl-5-[[(2R)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2-pyridin-2-ylsulfanylacetamide with MolForge

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Launch Full Analysis

Related Compounds

N-[[4-benzyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-2-cyclopentylacetamide
CID 45205906
N-[[4-benzyl-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2-pyridin-2-ylsulfanylacetamide
CID 42432352
N-[[4-benzyl-5-[[(2R)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 26346800
N-[[4-benzyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
CID 45207502
(E)-N-[[4-benzyl-5-[[(2R)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 26322110
N-[[4-benzyl-5-[[(2S)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1-(4-methoxyphenyl)cyclopentane-1-carboxamide
CID 26324770
N-benzyl-2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 51686548
N-[[4-benzyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-3-(3,5-dimethylpyrazol-1-yl)benzamide
CID 45197956
N-benzyl-2-[[5-cyclopropyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19726684
N-benzyl-2-[[5-[(4-fluoroanilino)methyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3168412
2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 42328442
N-[[(2R)-oxolan-2-yl]methyl]-2-[[5-(phenoxymethyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 25453713

Frequently Asked Questions

What is the IUPAC name of N-[[4-benzyl-5-[[(2R)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2-pyridin-2-ylsulfanylacetamide?
The IUPAC name of N-[[4-benzyl-5-[[(2R)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2-pyridin-2-ylsulfanylacetamide (CID 42430120) is N-[[4-benzyl-5-[[(2R)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2-pyridin-2-ylsulfanylacetamide.
What is the SMILES notation for N-[[4-benzyl-5-[[(2R)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2-pyridin-2-ylsulfanylacetamide?
The canonical SMILES for N-[[4-benzyl-5-[[(2R)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2-pyridin-2-ylsulfanylacetamide is O=C(CSc1ccccn1)NCc1nnc(SC[C@H]2CCCO2)n1Cc1ccccc1.
What is the InChIKey of N-[[4-benzyl-5-[[(2R)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2-pyridin-2-ylsulfanylacetamide?
The InChIKey is AHBZGZHYDPPDJU-GOSISDBHSA-N. The full InChI is InChI=1S/C22H25N5O2S2/c28-20(16-30-21-10-4-5-11-23-21)24-13-19-25-26-22(31-15-18-9-6-12-29-18)27(19)14-17-7-2-1-3-8-17/h1-5,7-8,10-11,18H,6,9,12-16H2,(H,24,28)/t18-/m1/s1.
What are the key properties of N-[[4-benzyl-5-[[(2R)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2-pyridin-2-ylsulfanylacetamide?
N-[[4-benzyl-5-[[(2R)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2-pyridin-2-ylsulfanylacetamide has a molecular weight of 455.61 g/mol, XLogP of 3.40, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-benzyl-5-[[(2R)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2-pyridin-2-ylsulfanylacetamide is sourced from PubChem (CID 42430120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).