N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C21H26N4O4S — CID 27971577

IUPACN-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCN(Cc1ccc(OC)c(OC)c1)C(=O)CSc1nnc(-c2ccoc2C)n1C
InChIInChI=1S/C21H26N4O4S/c1-6-25(12-15-7-8-17(27-4)18(11-15)28-5)19(26)13-30-21-23-22-20(24(21)3)16-9-10-29-14(16)2/h7-11H,6,12-13H2,1-5H3
InChIKeySNLWILLUAJCKJN-UHFFFAOYSA-N
MW430.53 g/mol
LogP3.54
Rot. Bonds9

About N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 27971577) has the molecular formula C21H26N4O4S and a molecular weight of 430.53 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID27971577
Molecular FormulaC21H26N4O4S
Molecular Weight430.53 g/mol
Exact Mass430.17
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCN(Cc1ccc(OC)c(OC)c1)C(=O)CSc1nnc(-c2ccoc2C)n1C
InChIInChI=1S/C21H26N4O4S/c1-6-25(12-15-7-8-17(27-4)18(11-15)28-5)19(26)13-30-21-23-22-20(24(21)3)16-9-10-29-14(16)2/h7-11H,6,12-13H2,1-5H3
InChIKeySNLWILLUAJCKJN-UHFFFAOYSA-N
XLogP3.54
TPSA82.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

N-benzyl-N-ethyl-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 18077999
N-benzyl-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 4801813
N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 8807115
N-[[4-(dimethylamino)phenyl]methyl]-N-methyl-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 8806998
2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylacetamide
CID 2566822
N-ethyl-N-[(3-fluorophenyl)methyl]-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 34705729
2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 78909549
1-[4-methoxy-3-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]ethanone
CID 4817851
N-(furan-2-ylmethyl)-N-methyl-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40681881
2-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide
CID 51141121
N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]acetamide
CID 32661092
N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 9290099

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 27971577) is N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCN(Cc1ccc(OC)c(OC)c1)C(=O)CSc1nnc(-c2ccoc2C)n1C.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is SNLWILLUAJCKJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O4S/c1-6-25(12-15-7-8-17(27-4)18(11-15)28-5)19(26)13-30-21-23-22-20(24(21)3)16-9-10-29-14(16)2/h7-11H,6,12-13H2,1-5H3.
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 430.53 g/mol, XLogP of 3.54, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 27971577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).