N-[[5-[2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]furan-2-yl]methyl]acetamide

C23H21N5O3S — CID 2566868

IUPACN-[[5-[2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]furan-2-yl]methyl]acetamide
SMILESCC(=O)NCc1ccc(C(=O)CSc2nnc(-c3ccncc3)n2Cc2ccccc2)o1
InChIInChI=1S/C23H21N5O3S/c1-16(29)25-13-19-7-8-21(31-19)20(30)15-32-23-27-26-22(18-9-11-24-12-10-18)28(23)14-17-5-3-2-4-6-17/h2-12H,13-15H2,1H3,(H,25,29)
InChIKeyDECZXRHBRZYNDV-UHFFFAOYSA-N
MW447.52 g/mol
LogP3.59
Rot. Bonds9

About N-[[5-[2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]furan-2-yl]methyl]acetamide

N-[[5-[2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]furan-2-yl]methyl]acetamide (PubChem CID 2566868) has the molecular formula C23H21N5O3S and a molecular weight of 447.52 g/mol. Its IUPAC name is N-[[5-[2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]furan-2-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[5-[2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]furan-2-yl]methyl]acetamide
PubChem CID2566868
Molecular FormulaC23H21N5O3S
Molecular Weight447.52 g/mol
Exact Mass447.14
IUPAC NameN-[[5-[2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]furan-2-yl]methyl]acetamide
SMILESCC(=O)NCc1ccc(C(=O)CSc2nnc(-c3ccncc3)n2Cc2ccccc2)o1
InChIInChI=1S/C23H21N5O3S/c1-16(29)25-13-19-7-8-21(31-19)20(30)15-32-23-27-26-22(18-9-11-24-12-10-18)28(23)14-17-5-3-2-4-6-17/h2-12H,13-15H2,1H3,(H,25,29)
InChIKeyDECZXRHBRZYNDV-UHFFFAOYSA-N
XLogP3.59
TPSA102.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.52
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[[5-[2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]furan-2-yl]methyl]acetamide with MolForge

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Launch Full Analysis

Related Compounds

2-{[4-(furan-2-ylmethyl)-5-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(4-methoxyphenyl)ethanone
CID 662283
2-{[4-(2-furylmethyl)-5-(3-pyridinyl)-4H-1,2,4-triazol-3-yl]thio}-1-phenylethanone
CID 1242286
2-{[4-(Furan-2-ylmethyl)-5-(pyridin-4-YL)-1,2,4-triazol-3-YL]sulfanyl}-N,N-dimethylacetamide
CID 1154984
(S)-N-(1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-3-(methylthio)propyl)furan-2-carboxamide
CID 7710507
4-allyl-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl 2-[3,5-di(2-furyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl sulfide
CID 11841096
4-(5-Furan-2-yl-4-phenyl-4H-[1,2,4]triazol-3-ylsulfanylmethyl)-pyridine
CID 647418
Methyl 5-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate
CID 659591
1-(2,3-Dihydro-indol-1-yl)-2-(4-furan-2-ylmethyl-5-pyridin-3-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-ethanone
CID 650725
3-[(4-Fluorophenyl)methylthio]-4-(2-furylmethyl)-5-(3-pyridyl)-1,2,4-triazole
CID 662653
5-methyl-N-[5-(4-pyridinyl)-1,3,4-thiadiazol-2-yl]-2-furamide
CID 1245709
2-[[4-(2,4-dimethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
CID 2084543
1-(2-furoyl)-N-(4-methoxybenzyl)-3-(3-pyridinyl)-1H-1,2,4-triazol-5-amine
CID 2235222

Frequently Asked Questions

What is the IUPAC name of N-[[5-[2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]furan-2-yl]methyl]acetamide?
The IUPAC name of N-[[5-[2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]furan-2-yl]methyl]acetamide (CID 2566868) is N-[[5-[2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]furan-2-yl]methyl]acetamide.
What is the SMILES notation for N-[[5-[2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]furan-2-yl]methyl]acetamide?
The canonical SMILES for N-[[5-[2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]furan-2-yl]methyl]acetamide is CC(=O)NCc1ccc(C(=O)CSc2nnc(-c3ccncc3)n2Cc2ccccc2)o1.
What is the InChIKey of N-[[5-[2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]furan-2-yl]methyl]acetamide?
The InChIKey is DECZXRHBRZYNDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O3S/c1-16(29)25-13-19-7-8-21(31-19)20(30)15-32-23-27-26-22(18-9-11-24-12-10-18)28(23)14-17-5-3-2-4-6-17/h2-12H,13-15H2,1H3,(H,25,29).
What are the key properties of N-[[5-[2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]furan-2-yl]methyl]acetamide?
N-[[5-[2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]furan-2-yl]methyl]acetamide has a molecular weight of 447.52 g/mol, XLogP of 3.59, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]furan-2-yl]methyl]acetamide is sourced from PubChem (CID 2566868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).