(4S)-N-[[4-benzyl-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-2,2-dimethyloxane-4-carboxamide

C24H29N5O2S — CID 26278371

IUPAC(4S)-N-[[4-benzyl-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-2,2-dimethyloxane-4-carboxamide
SMILESCC1(C)C[C@@H](C(=O)NCc2nnc(SCc3ccncc3)n2Cc2ccccc2)CCO1
InChIInChI=1S/C24H29N5O2S/c1-24(2)14-20(10-13-31-24)22(30)26-15-21-27-28-23(32-17-19-8-11-25-12-9-19)29(21)16-18-6-4-3-5-7-18/h3-9,11-12,20H,10,13-17H2,1-2H3,(H,26,30)/t20-/m0/s1
InChIKeyMMFXSUQDUGXLRU-FQEVSTJZSA-N
MW451.60 g/mol
LogP3.84
Rot. Bonds8

About (4S)-N-[[4-benzyl-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-2,2-dimethyloxane-4-carboxamide

(4S)-N-[[4-benzyl-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-2,2-dimethyloxane-4-carboxamide (PubChem CID 26278371) has the molecular formula C24H29N5O2S and a molecular weight of 451.60 g/mol. Its IUPAC name is (4S)-N-[[4-benzyl-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-2,2-dimethyloxane-4-carboxamide.

Molecular Properties

Compound Name(4S)-N-[[4-benzyl-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-2,2-dimethyloxane-4-carboxamide
PubChem CID26278371
Molecular FormulaC24H29N5O2S
Molecular Weight451.60 g/mol
Exact Mass451.20
IUPAC Name(4S)-N-[[4-benzyl-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-2,2-dimethyloxane-4-carboxamide
SMILESCC1(C)C[C@@H](C(=O)NCc2nnc(SCc3ccncc3)n2Cc2ccccc2)CCO1
InChIInChI=1S/C24H29N5O2S/c1-24(2)14-20(10-13-31-24)22(30)26-15-21-27-28-23(32-17-19-8-11-25-12-9-19)29(21)16-18-6-4-3-5-7-18/h3-9,11-12,20H,10,13-17H2,1-2H3,(H,26,30)/t20-/m0/s1
InChIKeyMMFXSUQDUGXLRU-FQEVSTJZSA-N
XLogP3.84
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.60
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (4S)-N-[[4-benzyl-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-2,2-dimethyloxane-4-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

(4S)-N-[(4-benzyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]-2,2-dimethyloxane-4-carboxamide
CID 26342023
(4R)-N-[[5-benzylsulfanyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-2,2-dimethyloxane-4-carboxamide
CID 25293273
N-[[5-[(2-chlorophenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-2,2-dimethyloxane-4-carboxamide
CID 45239061
(4S)-N-[[5-[(2-chlorophenyl)methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazol-3-yl]methyl]-2,2-dimethyloxane-4-carboxamide
CID 42171044
N-[[4-benzyl-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-2-thiophen-3-ylacetamide
CID 26340754
N-[[4-benzyl-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-2-(2,5-dimethoxyphenyl)acetamide
CID 26403344
N-[[4-benzyl-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide
CID 4656743
(4R)-2,2-dimethyl-N-(2-phenylethyl)oxane-4-carboxamide
CID 930235
N-[(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-4-methoxycyclohexane-1-carboxamide
CID 6489540
(4R)-N-[[5-[2-(dimethylamino)ethylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-2,2-dimethyloxane-4-carboxamide
CID 26361469
N-[[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]cyclopropanecarboxamide
CID 4555167
N-[[4-benzyl-5-[[(2R)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2-pyridin-2-ylsulfanylacetamide
CID 42430120

Frequently Asked Questions

What is the IUPAC name of (4S)-N-[[4-benzyl-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-2,2-dimethyloxane-4-carboxamide?
The IUPAC name of (4S)-N-[[4-benzyl-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-2,2-dimethyloxane-4-carboxamide (CID 26278371) is (4S)-N-[[4-benzyl-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-2,2-dimethyloxane-4-carboxamide.
What is the SMILES notation for (4S)-N-[[4-benzyl-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-2,2-dimethyloxane-4-carboxamide?
The canonical SMILES for (4S)-N-[[4-benzyl-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-2,2-dimethyloxane-4-carboxamide is CC1(C)C[C@@H](C(=O)NCc2nnc(SCc3ccncc3)n2Cc2ccccc2)CCO1.
What is the InChIKey of (4S)-N-[[4-benzyl-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-2,2-dimethyloxane-4-carboxamide?
The InChIKey is MMFXSUQDUGXLRU-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H29N5O2S/c1-24(2)14-20(10-13-31-24)22(30)26-15-21-27-28-23(32-17-19-8-11-25-12-9-19)29(21)16-18-6-4-3-5-7-18/h3-9,11-12,20H,10,13-17H2,1-2H3,(H,26,30)/t20-/m0/s1.
What are the key properties of (4S)-N-[[4-benzyl-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-2,2-dimethyloxane-4-carboxamide?
(4S)-N-[[4-benzyl-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-2,2-dimethyloxane-4-carboxamide has a molecular weight of 451.60 g/mol, XLogP of 3.84, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-[[4-benzyl-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-2,2-dimethyloxane-4-carboxamide is sourced from PubChem (CID 26278371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).