N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C18H18N4O3S2 — CID 1300204

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCn1c(SCC(=O)NCc2ccc3c(c2)OCO3)nnc1-c1cccs1
InChIInChI=1S/C18H18N4O3S2/c1-2-22-17(15-4-3-7-26-15)20-21-18(22)27-10-16(23)19-9-12-5-6-13-14(8-12)25-11-24-13/h3-8H,2,9-11H2,1H3,(H,19,23)
InChIKeyHGHNAKNNRBBBMY-UHFFFAOYSA-N
MW402.50 g/mol
LogP3.16
Rot. Bonds7

About N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 1300204) has the molecular formula C18H18N4O3S2 and a molecular weight of 402.50 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID1300204
Molecular FormulaC18H18N4O3S2
Molecular Weight402.50 g/mol
Exact Mass402.08
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCn1c(SCC(=O)NCc2ccc3c(c2)OCO3)nnc1-c1cccs1
InChIInChI=1S/C18H18N4O3S2/c1-2-22-17(15-4-3-7-26-15)20-21-18(22)27-10-16(23)19-9-12-5-6-13-14(8-12)25-11-24-13/h3-8H,2,9-11H2,1H3,(H,19,23)
InChIKeyHGHNAKNNRBBBMY-UHFFFAOYSA-N
XLogP3.16
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1451189
2-{[5-(1,3-benzodioxol-5-yl)-4-ethyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 2136441
2-[[5-(1,3-benzodioxol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 1435263
2-[4-(2-Methoxy-ethyl)-5-(4-methoxy-phenyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-N-thiophen-2-ylmethyl-acetamide
CID 647446
N-Benzo[1,3]dioxol-5-ylmethyl-2-[4-isobutyl-5-(2-methyl-furan-3-yl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 650082
N-Benzo[1,3]dioxol-5-ylmethyl-N-[(3-methyl-butylcarbamoyl)-methyl]-2-(5-thiophen-2-yl-tetrazol-2-yl)-acetamide
CID 650873
N-(1,3-benzodioxol-5-ylmethyl)-2-{[4-phenyl-5-(2-thienylmethyl)-4H-1,2,4-triazol-3-yl]thio}acetamide
CID 1292784
2-(5-Benzo[1,3]dioxol-5-yl-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-1-pyrrolidin-1-yl-ethanone
CID 1428962
2-[[5-(1,3-benzodioxol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide
CID 1428995
N-Benzo[1,3]dioxol-5-ylmethyl-2-(5-isopropyl-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 1451366
N-(1,3-benzodioxol-5-ylmethyl)-2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2125027
N-(1,3-benzodioxol-5-ylmethyl)-2-{[4-phenyl-5-(2-thienyl)-4H-1,2,4-triazol-3-yl]thio}acetamide
CID 2202937

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 1300204) is N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is CCn1c(SCC(=O)NCc2ccc3c(c2)OCO3)nnc1-c1cccs1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is HGHNAKNNRBBBMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3S2/c1-2-22-17(15-4-3-7-26-15)20-21-18(22)27-10-16(23)19-9-12-5-6-13-14(8-12)25-11-24-13/h3-8H,2,9-11H2,1H3,(H,19,23).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 402.50 g/mol, XLogP of 3.16, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 1300204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).