N-(furan-2-ylmethyl)-2-[[2-[2-(2-methylbenzimidazol-1-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]acetamide

C26H23N7O2S — CID 3238262

IUPACN-(furan-2-ylmethyl)-2-[[2-[2-(2-methylbenzimidazol-1-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]acetamide
SMILESCc1nc2ccccc2n1CCc1nc2c3ccccc3nc(SCC(=O)NCc3ccco3)n2n1
InChIInChI=1S/C26H23N7O2S/c1-17-28-21-10-4-5-11-22(21)32(17)13-12-23-30-25-19-8-2-3-9-20(19)29-26(33(25)31-23)36-16-24(34)27-15-18-7-6-14-35-18/h2-11,14H,12-13,15-16H2,1H3,(H,27,34)
InChIKeyLAEOHMYBGLDAPX-UHFFFAOYSA-N
MW497.58 g/mol
LogP4.18
Rot. Bonds8

About N-(furan-2-ylmethyl)-2-[[2-[2-(2-methylbenzimidazol-1-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]acetamide

N-(furan-2-ylmethyl)-2-[[2-[2-(2-methylbenzimidazol-1-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]acetamide (PubChem CID 3238262) has the molecular formula C26H23N7O2S and a molecular weight of 497.58 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-2-[[2-[2-(2-methylbenzimidazol-1-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-2-[[2-[2-(2-methylbenzimidazol-1-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]acetamide
PubChem CID3238262
Molecular FormulaC26H23N7O2S
Molecular Weight497.58 g/mol
Exact Mass497.16
IUPAC NameN-(furan-2-ylmethyl)-2-[[2-[2-(2-methylbenzimidazol-1-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]acetamide
SMILESCc1nc2ccccc2n1CCc1nc2c3ccccc3nc(SCC(=O)NCc3ccco3)n2n1
InChIInChI=1S/C26H23N7O2S/c1-17-28-21-10-4-5-11-22(21)32(17)13-12-23-30-25-19-8-2-3-9-20(19)29-26(33(25)31-23)36-16-24(34)27-15-18-7-6-14-35-18/h2-11,14H,12-13,15-16H2,1H3,(H,27,34)
InChIKeyLAEOHMYBGLDAPX-UHFFFAOYSA-N
XLogP4.18
TPSA103.14 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.58
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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-[1-(2-methylpropyl)pyrazolo[3,4-b]quinolin-3-yl]furan-2-carboxamide
CID 938552
N-(1-propyl-1H-pyrazolo[3,4-b]quinolin-3-yl)-2-furamide
CID 944687
2-{[4-allyl-5-(2-quinolinyl)-4H-1,2,4-triazol-3-yl]thio}-N-(2-furylmethyl)acetamide
CID 1094854
6-(Furan-2-yl)-6,12-dihydrobenzimidazolo[1,2-c]quinazoline
CID 2998157
2-amino-1-(2-fluorophenethyl)-N-(furan-2-ylmethyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide
CID 2009147
2-[[5-(Furan-2-carbonyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile
CID 71539698
N-(2-furylmethyl)-7-methyl-5-phenylpyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 807565
N-(furan-2-ylmethyl)-3-(phenylsulfonyl)[1,2,3]triazolo[1,5-a]quinazolin-5-amine
CID 2135179
2-[5-(4,6-Dimethyl-pyrimidin-2-ylsulfanylmethyl)-4-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl]-N-furan-2-ylmethyl-acetamide
CID 645160
2-{5-[2-(1H-Benzoimidazol-2-yl)-ethyl]-4-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl}-N-furan-2-ylmethyl-acetamide
CID 645937
2-(3-Benzyl-3H-imidazo[4,5-b]pyridin-2-ylsulfanyl)-N-furan-2-ylmethyl-acetamide
CID 646123

Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-2-[[2-[2-(2-methylbenzimidazol-1-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]acetamide?
The IUPAC name of N-(furan-2-ylmethyl)-2-[[2-[2-(2-methylbenzimidazol-1-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]acetamide (CID 3238262) is N-(furan-2-ylmethyl)-2-[[2-[2-(2-methylbenzimidazol-1-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(furan-2-ylmethyl)-2-[[2-[2-(2-methylbenzimidazol-1-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]acetamide?
The canonical SMILES for N-(furan-2-ylmethyl)-2-[[2-[2-(2-methylbenzimidazol-1-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]acetamide is Cc1nc2ccccc2n1CCc1nc2c3ccccc3nc(SCC(=O)NCc3ccco3)n2n1.
What is the InChIKey of N-(furan-2-ylmethyl)-2-[[2-[2-(2-methylbenzimidazol-1-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]acetamide?
The InChIKey is LAEOHMYBGLDAPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N7O2S/c1-17-28-21-10-4-5-11-22(21)32(17)13-12-23-30-25-19-8-2-3-9-20(19)29-26(33(25)31-23)36-16-24(34)27-15-18-7-6-14-35-18/h2-11,14H,12-13,15-16H2,1H3,(H,27,34).
What are the key properties of N-(furan-2-ylmethyl)-2-[[2-[2-(2-methylbenzimidazol-1-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]acetamide?
N-(furan-2-ylmethyl)-2-[[2-[2-(2-methylbenzimidazol-1-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]acetamide has a molecular weight of 497.58 g/mol, XLogP of 4.18, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-2-[[2-[2-(2-methylbenzimidazol-1-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]acetamide is sourced from PubChem (CID 3238262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).