3-[1-(3-chloropropylsulfanyl)piperidin-4-yl]-5-phenyl-2H-indazole-7-carboxamide

C22H25ClN4OS — CID 143161831

IUPAC3-[1-(3-chloropropylsulfanyl)piperidin-4-yl]-5-phenyl-2H-indazole-7-carboxamide
SMILESNC(=O)c1cc(-c2ccccc2)cc2c(C3CCN(SCCCCl)CC3)[nH]nc12
InChIInChI=1S/C22H25ClN4OS/c23-9-4-12-29-27-10-7-16(8-11-27)20-18-13-17(15-5-2-1-3-6-15)14-19(22(24)28)21(18)26-25-20/h1-3,5-6,13-14,16H,4,7-12H2,(H2,24,28)(H,25,26)
InChIKeyDFPYNRRGAOBLPZ-UHFFFAOYSA-N
MW428.99 g/mol
LogP4.79
Rot. Bonds7

About 3-[1-(3-chloropropylsulfanyl)piperidin-4-yl]-5-phenyl-2H-indazole-7-carboxamide

3-[1-(3-chloropropylsulfanyl)piperidin-4-yl]-5-phenyl-2H-indazole-7-carboxamide (PubChem CID 143161831) has the molecular formula C22H25ClN4OS and a molecular weight of 428.99 g/mol. Its IUPAC name is 3-[1-(3-chloropropylsulfanyl)piperidin-4-yl]-5-phenyl-2H-indazole-7-carboxamide.

Molecular Properties

Compound Name3-[1-(3-chloropropylsulfanyl)piperidin-4-yl]-5-phenyl-2H-indazole-7-carboxamide
PubChem CID143161831
Molecular FormulaC22H25ClN4OS
Molecular Weight428.99 g/mol
Exact Mass428.14
IUPAC Name3-[1-(3-chloropropylsulfanyl)piperidin-4-yl]-5-phenyl-2H-indazole-7-carboxamide
SMILESNC(=O)c1cc(-c2ccccc2)cc2c(C3CCN(SCCCCl)CC3)[nH]nc12
InChIInChI=1S/C22H25ClN4OS/c23-9-4-12-29-27-10-7-16(8-11-27)20-18-13-17(15-5-2-1-3-6-15)14-19(22(24)28)21(18)26-25-20/h1-3,5-6,13-14,16H,4,7-12H2,(H2,24,28)(H,25,26)
InChIKeyDFPYNRRGAOBLPZ-UHFFFAOYSA-N
XLogP4.79
TPSA75.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.99
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-5-phenyl-2H-indazole-7-carboxamide
CID 59022790
3-(1-ethylsulfonylpiperidin-4-yl)-5-pyridin-3-yl-2H-indazole-7-carboxamide
CID 59022800
3-[1-[1-[(C,N-dimethylcarbonimidoyl)amino]ethenylsulfanyl]piperidin-4-yl]-5-[4-(hydroxymethyl)phenyl]-2H-indazole-7-carboxamide
CID 143161852
2-methylpropyl 4-[7-carbamoyl-5-(3-fluorophenyl)-2H-indazol-3-yl]piperidine-1-carboxylate
CID 68866062
5-(3-fluorophenyl)-3-[1-[3-(4-piperidin-1-ylpiperidin-1-yl)propylsulfonyl]piperidin-4-yl]-2H-indazole-7-carboxamide
CID 59022798
prop-1-en-2-yl 4-[5-(4-acetamidophenyl)-7-carbamoyl-2H-indazol-3-yl]piperidine-1-carboxylate
CID 89316397
3-piperidin-4-yl-5-thiophen-3-yl-2H-indazole-7-carboxamide;hydrochloride
CID 68626860
5-phenyl-3-piperidin-4-yl-2H-pyrazolo[4,3-b]pyridine-7-carboxamide
CID 24851785
3-[1-[3-(4-methylpiperazin-1-yl)propylsulfanyl]piperidin-4-yl]-5-thiophen-2-yl-1H-indole-7-carboxamide
CID 143205423
6-(4-phenylphenyl)-2H-benzotriazole-4-carboxamide
CID 85468861
3-[1-[3-(dimethylamino)propanoyl]piperidin-4-yl]-5-phenyl-1H-indole-7-carboxamide
CID 11258625
5-(3-acetamidophenyl)-3-(1-ethylsulfanylpiperidin-4-yl)-1H-indole-7-carboxamide
CID 143079406

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-chloropropylsulfanyl)piperidin-4-yl]-5-phenyl-2H-indazole-7-carboxamide?
The IUPAC name of 3-[1-(3-chloropropylsulfanyl)piperidin-4-yl]-5-phenyl-2H-indazole-7-carboxamide (CID 143161831) is 3-[1-(3-chloropropylsulfanyl)piperidin-4-yl]-5-phenyl-2H-indazole-7-carboxamide.
What is the SMILES notation for 3-[1-(3-chloropropylsulfanyl)piperidin-4-yl]-5-phenyl-2H-indazole-7-carboxamide?
The canonical SMILES for 3-[1-(3-chloropropylsulfanyl)piperidin-4-yl]-5-phenyl-2H-indazole-7-carboxamide is NC(=O)c1cc(-c2ccccc2)cc2c(C3CCN(SCCCCl)CC3)[nH]nc12.
What is the InChIKey of 3-[1-(3-chloropropylsulfanyl)piperidin-4-yl]-5-phenyl-2H-indazole-7-carboxamide?
The InChIKey is DFPYNRRGAOBLPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN4OS/c23-9-4-12-29-27-10-7-16(8-11-27)20-18-13-17(15-5-2-1-3-6-15)14-19(22(24)28)21(18)26-25-20/h1-3,5-6,13-14,16H,4,7-12H2,(H2,24,28)(H,25,26).
What are the key properties of 3-[1-(3-chloropropylsulfanyl)piperidin-4-yl]-5-phenyl-2H-indazole-7-carboxamide?
3-[1-(3-chloropropylsulfanyl)piperidin-4-yl]-5-phenyl-2H-indazole-7-carboxamide has a molecular weight of 428.99 g/mol, XLogP of 4.79, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-chloropropylsulfanyl)piperidin-4-yl]-5-phenyl-2H-indazole-7-carboxamide is sourced from PubChem (CID 143161831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).