3-[1-[1-[(C,N-dimethylcarbonimidoyl)amino]ethenylsulfanyl]piperidin-4-yl]-5-[4-(hydroxymethyl)phenyl]-2H-indazole-7-carboxamide

C25H30N6O2S — CID 143161852

IUPAC3-[1-[1-[(C,N-dimethylcarbonimidoyl)amino]ethenylsulfanyl]piperidin-4-yl]-5-[4-(hydroxymethyl)phenyl]-2H-indazole-7-carboxamide
SMILESC=C(N/C(C)=N/C)SN1CCC(c2[nH]nc3c(C(N)=O)cc(-c4ccc(CO)cc4)cc23)CC1
InChIInChI=1S/C25H30N6O2S/c1-15(27-3)28-16(2)34-31-10-8-19(9-11-31)23-21-12-20(18-6-4-17(14-32)5-7-18)13-22(25(26)33)24(21)30-29-23/h4-7,12-13,19,32H,2,8-11,14H2,1,3H3,(H2,26,33)(H,27,28)(H,29,30)
InChIKeyOSLJIASYJBPCMQ-UHFFFAOYSA-N
MW478.62 g/mol
LogP3.76
Rot. Bonds7

About 3-[1-[1-[(C,N-dimethylcarbonimidoyl)amino]ethenylsulfanyl]piperidin-4-yl]-5-[4-(hydroxymethyl)phenyl]-2H-indazole-7-carboxamide

3-[1-[1-[(C,N-dimethylcarbonimidoyl)amino]ethenylsulfanyl]piperidin-4-yl]-5-[4-(hydroxymethyl)phenyl]-2H-indazole-7-carboxamide (PubChem CID 143161852) has the molecular formula C25H30N6O2S and a molecular weight of 478.62 g/mol. Its IUPAC name is 3-[1-[1-[(C,N-dimethylcarbonimidoyl)amino]ethenylsulfanyl]piperidin-4-yl]-5-[4-(hydroxymethyl)phenyl]-2H-indazole-7-carboxamide.

Molecular Properties

Compound Name3-[1-[1-[(C,N-dimethylcarbonimidoyl)amino]ethenylsulfanyl]piperidin-4-yl]-5-[4-(hydroxymethyl)phenyl]-2H-indazole-7-carboxamide
PubChem CID143161852
Molecular FormulaC25H30N6O2S
Molecular Weight478.62 g/mol
Exact Mass478.22
IUPAC Name3-[1-[1-[(C,N-dimethylcarbonimidoyl)amino]ethenylsulfanyl]piperidin-4-yl]-5-[4-(hydroxymethyl)phenyl]-2H-indazole-7-carboxamide
SMILESC=C(N/C(C)=N/C)SN1CCC(c2[nH]nc3c(C(N)=O)cc(-c4ccc(CO)cc4)cc23)CC1
InChIInChI=1S/C25H30N6O2S/c1-15(27-3)28-16(2)34-31-10-8-19(9-11-31)23-21-12-20(18-6-4-17(14-32)5-7-18)13-22(25(26)33)24(21)30-29-23/h4-7,12-13,19,32H,2,8-11,14H2,1,3H3,(H2,26,33)(H,27,28)(H,29,30)
InChIKeyOSLJIASYJBPCMQ-UHFFFAOYSA-N
XLogP3.76
TPSA119.63 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.62
LogP ≤ 53.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

prop-1-en-2-yl 4-[5-(4-acetamidophenyl)-7-carbamoyl-2H-indazol-3-yl]piperidine-1-carboxylate
CID 89316397
3-[1-(3-chloropropylsulfanyl)piperidin-4-yl]-5-phenyl-2H-indazole-7-carboxamide
CID 143161831
3-(1-ethylsulfonylpiperidin-4-yl)-5-pyridin-3-yl-2H-indazole-7-carboxamide
CID 59022800
2-methylpropyl 4-[7-carbamoyl-5-(3-fluorophenyl)-2H-indazol-3-yl]piperidine-1-carboxylate
CID 68866062
3-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-5-phenyl-2H-indazole-7-carboxamide
CID 59022790
3-piperidin-4-yl-5-thiophen-3-yl-2H-indazole-7-carboxamide;hydrochloride
CID 68626860
5-(3-fluorophenyl)-3-[1-[3-(4-piperidin-1-ylpiperidin-1-yl)propylsulfonyl]piperidin-4-yl]-2H-indazole-7-carboxamide
CID 59022798
3-(1-ethylsulfonylpiperidin-4-yl)-5-[4-[[[(2R)-1-hydroxypropan-2-yl]amino]methyl]phenyl]-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid
CID 66722744
5-(4-acetamidophenyl)-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide
CID 11202185
5-(3-acetamidophenyl)-3-(1-ethylsulfanylpiperidin-4-yl)-1H-indole-7-carboxamide
CID 143079406
1-[4-(6-bromo-2H-indazol-3-yl)piperidin-1-yl]ethanone
CID 23048212
5-[4-(hydroxymethyl)phenyl]-2-methyl-1H-indole-3-carboxamide
CID 173470297

Frequently Asked Questions

What is the IUPAC name of 3-[1-[1-[(C,N-dimethylcarbonimidoyl)amino]ethenylsulfanyl]piperidin-4-yl]-5-[4-(hydroxymethyl)phenyl]-2H-indazole-7-carboxamide?
The IUPAC name of 3-[1-[1-[(C,N-dimethylcarbonimidoyl)amino]ethenylsulfanyl]piperidin-4-yl]-5-[4-(hydroxymethyl)phenyl]-2H-indazole-7-carboxamide (CID 143161852) is 3-[1-[1-[(C,N-dimethylcarbonimidoyl)amino]ethenylsulfanyl]piperidin-4-yl]-5-[4-(hydroxymethyl)phenyl]-2H-indazole-7-carboxamide.
What is the SMILES notation for 3-[1-[1-[(C,N-dimethylcarbonimidoyl)amino]ethenylsulfanyl]piperidin-4-yl]-5-[4-(hydroxymethyl)phenyl]-2H-indazole-7-carboxamide?
The canonical SMILES for 3-[1-[1-[(C,N-dimethylcarbonimidoyl)amino]ethenylsulfanyl]piperidin-4-yl]-5-[4-(hydroxymethyl)phenyl]-2H-indazole-7-carboxamide is C=C(N/C(C)=N/C)SN1CCC(c2[nH]nc3c(C(N)=O)cc(-c4ccc(CO)cc4)cc23)CC1.
What is the InChIKey of 3-[1-[1-[(C,N-dimethylcarbonimidoyl)amino]ethenylsulfanyl]piperidin-4-yl]-5-[4-(hydroxymethyl)phenyl]-2H-indazole-7-carboxamide?
The InChIKey is OSLJIASYJBPCMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O2S/c1-15(27-3)28-16(2)34-31-10-8-19(9-11-31)23-21-12-20(18-6-4-17(14-32)5-7-18)13-22(25(26)33)24(21)30-29-23/h4-7,12-13,19,32H,2,8-11,14H2,1,3H3,(H2,26,33)(H,27,28)(H,29,30).
What are the key properties of 3-[1-[1-[(C,N-dimethylcarbonimidoyl)amino]ethenylsulfanyl]piperidin-4-yl]-5-[4-(hydroxymethyl)phenyl]-2H-indazole-7-carboxamide?
3-[1-[1-[(C,N-dimethylcarbonimidoyl)amino]ethenylsulfanyl]piperidin-4-yl]-5-[4-(hydroxymethyl)phenyl]-2H-indazole-7-carboxamide has a molecular weight of 478.62 g/mol, XLogP of 3.76, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[1-[(C,N-dimethylcarbonimidoyl)amino]ethenylsulfanyl]piperidin-4-yl]-5-[4-(hydroxymethyl)phenyl]-2H-indazole-7-carboxamide is sourced from PubChem (CID 143161852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).