N-(4-chloro-3-nitrophenyl)-2-[[4-(furan-2-ylmethyl)-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C21H23ClN6O4S — CID 43038402

IUPACN-(4-chloro-3-nitrophenyl)-2-[[4-(furan-2-ylmethyl)-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCC1CCN(c2nnc(SCC(=O)Nc3ccc(Cl)c([N+](=O)[O-])c3)n2Cc2ccco2)CC1
InChIInChI=1S/C21H23ClN6O4S/c1-14-6-8-26(9-7-14)20-24-25-21(27(20)12-16-3-2-10-32-16)33-13-19(29)23-15-4-5-17(22)18(11-15)28(30)31/h2-5,10-11,14H,6-9,12-13H2,1H3,(H,23,29)
InChIKeyXDZOYBUPMQUIMP-UHFFFAOYSA-N
MW490.97 g/mol
LogP4.45
Rot. Bonds8

About N-(4-chloro-3-nitrophenyl)-2-[[4-(furan-2-ylmethyl)-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(4-chloro-3-nitrophenyl)-2-[[4-(furan-2-ylmethyl)-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 43038402) has the molecular formula C21H23ClN6O4S and a molecular weight of 490.97 g/mol. Its IUPAC name is N-(4-chloro-3-nitrophenyl)-2-[[4-(furan-2-ylmethyl)-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-chloro-3-nitrophenyl)-2-[[4-(furan-2-ylmethyl)-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID43038402
Molecular FormulaC21H23ClN6O4S
Molecular Weight490.97 g/mol
Exact Mass490.12
IUPAC NameN-(4-chloro-3-nitrophenyl)-2-[[4-(furan-2-ylmethyl)-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCC1CCN(c2nnc(SCC(=O)Nc3ccc(Cl)c([N+](=O)[O-])c3)n2Cc2ccco2)CC1
InChIInChI=1S/C21H23ClN6O4S/c1-14-6-8-26(9-7-14)20-24-25-21(27(20)12-16-3-2-10-32-16)33-13-19(29)23-15-4-5-17(22)18(11-15)28(30)31/h2-5,10-11,14H,6-9,12-13H2,1H3,(H,23,29)
InChIKeyXDZOYBUPMQUIMP-UHFFFAOYSA-N
XLogP4.45
TPSA119.33 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.97
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-chloro-2-nitrophenyl)-2-[[4-(furan-2-ylmethyl)-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 55486059
2-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-3-nitrophenyl)acetamide
CID 16961469
2-[[4-(furan-2-ylmethyl)-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(phenylcarbamoyl)acetamide
CID 46694060
N-cyclopentyl-2-[[4-(furan-2-ylmethyl)-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 46688562
N-[4-[2-[[4-(furan-2-ylmethyl)-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]acetamide
CID 55486178
N'-[2-[[4-(furan-2-ylmethyl)-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide
CID 46688700
N-(3,4-diethoxyphenyl)-2-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16586882
2-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide
CID 16586726
N-(2,6-dichlorophenyl)-2-[[5-(3,5-dimethylpiperidin-1-yl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 55485633
N-[3-chloro-4-(difluoromethoxy)phenyl]-2-[[4-(furan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 24601420
2-[[4-(furan-2-ylmethyl)-5-(3-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-4-nitrophenyl)acetamide
CID 42930932
2-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 16586680

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-3-nitrophenyl)-2-[[4-(furan-2-ylmethyl)-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-chloro-3-nitrophenyl)-2-[[4-(furan-2-ylmethyl)-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 43038402) is N-(4-chloro-3-nitrophenyl)-2-[[4-(furan-2-ylmethyl)-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-chloro-3-nitrophenyl)-2-[[4-(furan-2-ylmethyl)-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-chloro-3-nitrophenyl)-2-[[4-(furan-2-ylmethyl)-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is CC1CCN(c2nnc(SCC(=O)Nc3ccc(Cl)c([N+](=O)[O-])c3)n2Cc2ccco2)CC1.
What is the InChIKey of N-(4-chloro-3-nitrophenyl)-2-[[4-(furan-2-ylmethyl)-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is XDZOYBUPMQUIMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN6O4S/c1-14-6-8-26(9-7-14)20-24-25-21(27(20)12-16-3-2-10-32-16)33-13-19(29)23-15-4-5-17(22)18(11-15)28(30)31/h2-5,10-11,14H,6-9,12-13H2,1H3,(H,23,29).
What are the key properties of N-(4-chloro-3-nitrophenyl)-2-[[4-(furan-2-ylmethyl)-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(4-chloro-3-nitrophenyl)-2-[[4-(furan-2-ylmethyl)-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 490.97 g/mol, XLogP of 4.45, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-3-nitrophenyl)-2-[[4-(furan-2-ylmethyl)-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 43038402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).