2-[[5-(furan-2-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(6-methyl-2-pyridinyl)acetamide

C19H21N5O3S — CID 3214921

IUPAC2-[[5-(furan-2-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(6-methyl-2-pyridinyl)acetamide
SMILESCc1cccc(NC(=O)CSc2nnc(-c3ccco3)n2CC2CCCO2)n1
InChIInChI=1S/C19H21N5O3S/c1-13-5-2-8-16(20-13)21-17(25)12-28-19-23-22-18(15-7-4-10-27-15)24(19)11-14-6-3-9-26-14/h2,4-5,7-8,10,14H,3,6,9,11-12H2,1H3,(H,20,21,25)
InChIKeyXLKAYTJBHYARSK-UHFFFAOYSA-N
MW399.48 g/mol
LogP3.15
Rot. Bonds7

About 2-[[5-(furan-2-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(6-methyl-2-pyridinyl)acetamide

2-[[5-(furan-2-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(6-methyl-2-pyridinyl)acetamide (PubChem CID 3214921) has the molecular formula C19H21N5O3S and a molecular weight of 399.48 g/mol. Its IUPAC name is 2-[[5-(furan-2-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(6-methyl-2-pyridinyl)acetamide.

Molecular Properties

Compound Name2-[[5-(furan-2-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(6-methyl-2-pyridinyl)acetamide
PubChem CID3214921
Molecular FormulaC19H21N5O3S
Molecular Weight399.48 g/mol
Exact Mass399.14
IUPAC Name2-[[5-(furan-2-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(6-methyl-2-pyridinyl)acetamide
SMILESCc1cccc(NC(=O)CSc2nnc(-c3ccco3)n2CC2CCCO2)n1
InChIInChI=1S/C19H21N5O3S/c1-13-5-2-8-16(20-13)21-17(25)12-28-19-23-22-18(15-7-4-10-27-15)24(19)11-14-6-3-9-26-14/h2,4-5,7-8,10,14H,3,6,9,11-12H2,1H3,(H,20,21,25)
InChIKeyXLKAYTJBHYARSK-UHFFFAOYSA-N
XLogP3.15
TPSA95.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.48
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(9-Ethyl-9H-carbazol-3-YL)-2-{[4-ethyl-5-(2-furyl)-4H-1,2,4-triazol-3-YL]sulfanyl}acetamide
CID 1890961
N-(6-(3,5-dimethyl-1H-pyrazol-1-yl)-2-(furan-2-yl)pyrimidin-4-yl)-2-(4-methylpiperazin-1-yl)acetamide
CID 24768401
N-[6-(3,5-dimethyl-1H-pyrazol-1-yl)-2-(5-methylfuran-2-yl)pyrimidin-4-yl]-2-(4-methylpiperazin-1-yl)acetamide
CID 24768404
N-[6-(3,5-dimethyl-1H-pyrazol-1-yl)-2-(5-methylfuran-2-yl)pyrimidin-4-yl]-2-(4-ethylpiperazin-1-yl)acetamide
CID 24768414
N-[6-(3,5-dimethyl-1H-pyrazol-1-yl)-2-(5-methylfuran-2-yl)pyrimidin-4-yl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide
CID 24768415
N-[6-(3,5-dimethyl-1H-pyrazol-1-yl)-2-(5-methylfuran-2-yl)pyrimidin-4-yl]-2-(4-acetylpiperazin-1-yl)acetamide
CID 24768419
N-[6-(3,5-dimethyl-1H-pyrazol-1-yl)-2-(5-methylfuran-2-yl)pyrimidin-4-yl]-2-(morpholin-4-yl)acetamide
CID 24768420
N-[6-(3,5-dimethyl-1H-pyrazol-1-yl)-2-(5-methylfuran-2-yl)pyrimidin-4-yl]-2-(1,4-oxazepan-4-yl)acetamide
CID 24768421
N-[6-(3,5-dimethyl-1H-pyrazol-1-yl)-2-(5-methylfuran-2-yl)pyrimidin-4-yl]-2-(4-methoxypiperidin-1-yl)acetamide
CID 24768422
N-[6-(3,5-dimethyl-1H-pyrazol-1-yl)-2-(5-methylfuran-2-yl)pyrimidin-4-yl]-2-(1-methylpiperidin-4-yl)acetamide
CID 24768423
N-[6-(3,5-dimethyl-1H-pyrazol-1-yl)-2-(5-methylfuran-2-yl)pyrimidin-4-yl]-2-(pyrrolidin-1-yl)acetamide
CID 24768424
N-[6-(3,5-dimethyl-1H-pyrazol-1-yl)-2-(5-methylfuran-2-yl)pyrimidin-4-yl]-2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]acetamide
CID 24768425

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(furan-2-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(6-methyl-2-pyridinyl)acetamide?
The IUPAC name of 2-[[5-(furan-2-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(6-methyl-2-pyridinyl)acetamide (CID 3214921) is 2-[[5-(furan-2-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(6-methyl-2-pyridinyl)acetamide.
What is the SMILES notation for 2-[[5-(furan-2-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(6-methyl-2-pyridinyl)acetamide?
The canonical SMILES for 2-[[5-(furan-2-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(6-methyl-2-pyridinyl)acetamide is Cc1cccc(NC(=O)CSc2nnc(-c3ccco3)n2CC2CCCO2)n1.
What is the InChIKey of 2-[[5-(furan-2-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(6-methyl-2-pyridinyl)acetamide?
The InChIKey is XLKAYTJBHYARSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O3S/c1-13-5-2-8-16(20-13)21-17(25)12-28-19-23-22-18(15-7-4-10-27-15)24(19)11-14-6-3-9-26-14/h2,4-5,7-8,10,14H,3,6,9,11-12H2,1H3,(H,20,21,25).
What are the key properties of 2-[[5-(furan-2-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(6-methyl-2-pyridinyl)acetamide?
2-[[5-(furan-2-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(6-methyl-2-pyridinyl)acetamide has a molecular weight of 399.48 g/mol, XLogP of 3.15, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(furan-2-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(6-methyl-2-pyridinyl)acetamide is sourced from PubChem (CID 3214921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).