N-[3-[[3-(2-pyridin-2-ylethenyl)-1H-indazol-6-yl]sulfanyl]propyl]furan-2-carboxamide

C22H20N4O2S — CID 175136203

IUPACN-[3-[[3-(2-pyridin-2-ylethenyl)-1H-indazol-6-yl]sulfanyl]propyl]furan-2-carboxamide
SMILESO=C(NCCCSc1ccc2c(C=Cc3ccccn3)n[nH]c2c1)c1ccco1
InChIInChI=1S/C22H20N4O2S/c27-22(21-6-3-13-28-21)24-12-4-14-29-17-8-9-18-19(25-26-20(18)15-17)10-7-16-5-1-2-11-23-16/h1-3,5-11,13,15H,4,12,14H2,(H,24,27)(H,25,26)
InChIKeyBNWRSEAESKQBNM-UHFFFAOYSA-N
MW404.50 g/mol
LogP4.63
Rot. Bonds8

About N-[3-[[3-(2-pyridin-2-ylethenyl)-1H-indazol-6-yl]sulfanyl]propyl]furan-2-carboxamide

N-[3-[[3-(2-pyridin-2-ylethenyl)-1H-indazol-6-yl]sulfanyl]propyl]furan-2-carboxamide (PubChem CID 175136203) has the molecular formula C22H20N4O2S and a molecular weight of 404.50 g/mol. Its IUPAC name is N-[3-[[3-(2-pyridin-2-ylethenyl)-1H-indazol-6-yl]sulfanyl]propyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[3-[[3-(2-pyridin-2-ylethenyl)-1H-indazol-6-yl]sulfanyl]propyl]furan-2-carboxamide
PubChem CID175136203
Molecular FormulaC22H20N4O2S
Molecular Weight404.50 g/mol
Exact Mass404.13
IUPAC NameN-[3-[[3-(2-pyridin-2-ylethenyl)-1H-indazol-6-yl]sulfanyl]propyl]furan-2-carboxamide
SMILESO=C(NCCCSc1ccc2c(C=Cc3ccccn3)n[nH]c2c1)c1ccco1
InChIInChI=1S/C22H20N4O2S/c27-22(21-6-3-13-28-21)24-12-4-14-29-17-8-9-18-19(25-26-20(18)15-17)10-7-16-5-1-2-11-23-16/h1-3,5-11,13,15H,4,12,14H2,(H,24,27)(H,25,26)
InChIKeyBNWRSEAESKQBNM-UHFFFAOYSA-N
XLogP4.63
TPSA83.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-methyl-3-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]propanamide
CID 155514174
N-(furan-2-ylmethyl)-2-[[3-(2-pyridin-2-ylethenyl)-1H-indazol-6-yl]sulfanyl]benzamide
CID 90905062
N-(3-methylphenyl)-3-[[3-(2-pyridin-2-ylethenyl)-1H-indazol-6-yl]sulfanyl]propanamide
CID 175129584
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide
CID 134146680
4-[(4-methylpiperazin-1-yl)methyl]-N-[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]ethyl]-3-(trifluoromethyl)benzamide
CID 155517824
N-hydroxy-N-methyl-2-[[3-(2-pyridin-2-ylethenyl)-1H-indazol-6-yl]sulfanyl]benzamide
CID 91341062
N-(4-methylphenyl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide
CID 134152183
methyl 7-oxo-7-[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]anilino]heptanoate
CID 162325055
N-(2-amino-2-methylpropyl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]amino]benzamide
CID 134158044
N-(2-methylpropyl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]amino]benzamide
CID 134135082
ethyl 7-[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]anilino]heptanoate
CID 69063059
N-butan-2-yl-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]amino]benzamide
CID 134156418

Frequently Asked Questions

What is the IUPAC name of N-[3-[[3-(2-pyridin-2-ylethenyl)-1H-indazol-6-yl]sulfanyl]propyl]furan-2-carboxamide?
The IUPAC name of N-[3-[[3-(2-pyridin-2-ylethenyl)-1H-indazol-6-yl]sulfanyl]propyl]furan-2-carboxamide (CID 175136203) is N-[3-[[3-(2-pyridin-2-ylethenyl)-1H-indazol-6-yl]sulfanyl]propyl]furan-2-carboxamide.
What is the SMILES notation for N-[3-[[3-(2-pyridin-2-ylethenyl)-1H-indazol-6-yl]sulfanyl]propyl]furan-2-carboxamide?
The canonical SMILES for N-[3-[[3-(2-pyridin-2-ylethenyl)-1H-indazol-6-yl]sulfanyl]propyl]furan-2-carboxamide is O=C(NCCCSc1ccc2c(C=Cc3ccccn3)n[nH]c2c1)c1ccco1.
What is the InChIKey of N-[3-[[3-(2-pyridin-2-ylethenyl)-1H-indazol-6-yl]sulfanyl]propyl]furan-2-carboxamide?
The InChIKey is BNWRSEAESKQBNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O2S/c27-22(21-6-3-13-28-21)24-12-4-14-29-17-8-9-18-19(25-26-20(18)15-17)10-7-16-5-1-2-11-23-16/h1-3,5-11,13,15H,4,12,14H2,(H,24,27)(H,25,26).
What are the key properties of N-[3-[[3-(2-pyridin-2-ylethenyl)-1H-indazol-6-yl]sulfanyl]propyl]furan-2-carboxamide?
N-[3-[[3-(2-pyridin-2-ylethenyl)-1H-indazol-6-yl]sulfanyl]propyl]furan-2-carboxamide has a molecular weight of 404.50 g/mol, XLogP of 4.63, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[3-(2-pyridin-2-ylethenyl)-1H-indazol-6-yl]sulfanyl]propyl]furan-2-carboxamide is sourced from PubChem (CID 175136203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).