N-cyclohexa-1,3-dien-1-yl-2-[[4-(1,3-dioxolan-2-ylmethyl)-5-(furan-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C18H20N4O4S — CID 146616757

IUPACN-cyclohexa-1,3-dien-1-yl-2-[[4-(1,3-dioxolan-2-ylmethyl)-5-(furan-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESO=C(CSc1nnc(-c2ccoc2)n1CC1OCCO1)NC1=CC=CCC1
InChIInChI=1S/C18H20N4O4S/c23-15(19-14-4-2-1-3-5-14)12-27-18-21-20-17(13-6-7-24-11-13)22(18)10-16-25-8-9-26-16/h1-2,4,6-7,11,16H,3,5,8-10,12H2,(H,19,23)
InChIKeyXBGXKGZHTXUWHS-UHFFFAOYSA-N
MW388.45 g/mol
LogP2.35
Rot. Bonds7

About N-cyclohexa-1,3-dien-1-yl-2-[[4-(1,3-dioxolan-2-ylmethyl)-5-(furan-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-cyclohexa-1,3-dien-1-yl-2-[[4-(1,3-dioxolan-2-ylmethyl)-5-(furan-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 146616757) has the molecular formula C18H20N4O4S and a molecular weight of 388.45 g/mol. Its IUPAC name is N-cyclohexa-1,3-dien-1-yl-2-[[4-(1,3-dioxolan-2-ylmethyl)-5-(furan-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-cyclohexa-1,3-dien-1-yl-2-[[4-(1,3-dioxolan-2-ylmethyl)-5-(furan-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID146616757
Molecular FormulaC18H20N4O4S
Molecular Weight388.45 g/mol
Exact Mass388.12
IUPAC NameN-cyclohexa-1,3-dien-1-yl-2-[[4-(1,3-dioxolan-2-ylmethyl)-5-(furan-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESO=C(CSc1nnc(-c2ccoc2)n1CC1OCCO1)NC1=CC=CCC1
InChIInChI=1S/C18H20N4O4S/c23-15(19-14-4-2-1-3-5-14)12-27-18-21-20-17(13-6-7-24-11-13)22(18)10-16-25-8-9-26-16/h1-2,4,6-7,11,16H,3,5,8-10,12H2,(H,19,23)
InChIKeyXBGXKGZHTXUWHS-UHFFFAOYSA-N
XLogP2.35
TPSA91.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-cyclohexa-1,3-dien-1-yl-2-[[4-[(4-methoxyphenyl)methyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 146616732
2-[[4-[(4-fluorophenyl)methyl]-5-(furan-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 71005852
2-[[5-(furan-3-yl)-4-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 71005677
N-(2-methoxyphenyl)-2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1156660
propan-2-yl 4-[[2-[[5-(furan-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 1045661
N-(3,5-dichlorophenyl)-2-[[5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41113601
N-[4-(dimethylamino)phenyl]-2-[[5-(4-hydroxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 5092162
N-(3-chlorophenyl)-2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1162728
2-[[5-(4-chlorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dichloro-2-pyridinyl)acetamide
CID 2376068
N-(4-chlorophenyl)-2-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16537721
N-(2,6-dichlorophenyl)-2-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16537725
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(4-fluorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41070873

Frequently Asked Questions

What is the IUPAC name of N-cyclohexa-1,3-dien-1-yl-2-[[4-(1,3-dioxolan-2-ylmethyl)-5-(furan-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-cyclohexa-1,3-dien-1-yl-2-[[4-(1,3-dioxolan-2-ylmethyl)-5-(furan-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 146616757) is N-cyclohexa-1,3-dien-1-yl-2-[[4-(1,3-dioxolan-2-ylmethyl)-5-(furan-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-cyclohexa-1,3-dien-1-yl-2-[[4-(1,3-dioxolan-2-ylmethyl)-5-(furan-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-cyclohexa-1,3-dien-1-yl-2-[[4-(1,3-dioxolan-2-ylmethyl)-5-(furan-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is O=C(CSc1nnc(-c2ccoc2)n1CC1OCCO1)NC1=CC=CCC1.
What is the InChIKey of N-cyclohexa-1,3-dien-1-yl-2-[[4-(1,3-dioxolan-2-ylmethyl)-5-(furan-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is XBGXKGZHTXUWHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O4S/c23-15(19-14-4-2-1-3-5-14)12-27-18-21-20-17(13-6-7-24-11-13)22(18)10-16-25-8-9-26-16/h1-2,4,6-7,11,16H,3,5,8-10,12H2,(H,19,23).
What are the key properties of N-cyclohexa-1,3-dien-1-yl-2-[[4-(1,3-dioxolan-2-ylmethyl)-5-(furan-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-cyclohexa-1,3-dien-1-yl-2-[[4-(1,3-dioxolan-2-ylmethyl)-5-(furan-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 388.45 g/mol, XLogP of 2.35, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexa-1,3-dien-1-yl-2-[[4-(1,3-dioxolan-2-ylmethyl)-5-(furan-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 146616757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).