N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C20H21ClN4O4S — CID 17458421

IUPACN-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCn1c(SCC(=O)NCc2cc(Cl)c3c(c2)OCCCO3)nnc1-c1ccco1
InChIInChI=1S/C20H21ClN4O4S/c1-2-25-19(15-5-3-6-27-15)23-24-20(25)30-12-17(26)22-11-13-9-14(21)18-16(10-13)28-7-4-8-29-18/h3,5-6,9-10H,2,4,7-8,11-12H2,1H3,(H,22,26)
InChIKeyKIUJYLPNCYZYBG-UHFFFAOYSA-N
MW448.93 g/mol
LogP3.78
Rot. Bonds7

About N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 17458421) has the molecular formula C20H21ClN4O4S and a molecular weight of 448.93 g/mol. Its IUPAC name is N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID17458421
Molecular FormulaC20H21ClN4O4S
Molecular Weight448.93 g/mol
Exact Mass448.10
IUPAC NameN-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCn1c(SCC(=O)NCc2cc(Cl)c3c(c2)OCCCO3)nnc1-c1ccco1
InChIInChI=1S/C20H21ClN4O4S/c1-2-25-19(15-5-3-6-27-15)23-24-20(25)30-12-17(26)22-11-13-9-14(21)18-16(10-13)28-7-4-8-29-18/h3,5-6,9-10H,2,4,7-8,11-12H2,1H3,(H,22,26)
InChIKeyKIUJYLPNCYZYBG-UHFFFAOYSA-N
XLogP3.78
TPSA91.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.93
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide with MolForge

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Related Compounds

N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-(2-methylphenyl)sulfanylacetamide
CID 40722996
N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2703811
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 159234722
2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-ynylacetamide
CID 27929298
2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 653463
2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,4,5-trimethoxyphenyl)methyl]acetamide
CID 27929327
2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-pentylacetamide
CID 27929330
N'-[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-phenylacetohydrazide
CID 18159501
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-pyrazol-1-ylacetamide
CID 93242322
N-(2-chloro-6-methylphenyl)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 166185547
N-(3-chloro-2-methylphenyl)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1081734
2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylsulfanylethyl)acetamide
CID 9483010

Frequently Asked Questions

What is the IUPAC name of N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 17458421) is N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCn1c(SCC(=O)NCc2cc(Cl)c3c(c2)OCCCO3)nnc1-c1ccco1.
What is the InChIKey of N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is KIUJYLPNCYZYBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O4S/c1-2-25-19(15-5-3-6-27-15)23-24-20(25)30-12-17(26)22-11-13-9-14(21)18-16(10-13)28-7-4-8-29-18/h3,5-6,9-10H,2,4,7-8,11-12H2,1H3,(H,22,26).
What are the key properties of N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 448.93 g/mol, XLogP of 3.78, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 17458421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).