N-[5-[[3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]-2-methylphenyl]methanesulfinamide

C21H27N5OS — CID 143919543

IUPACN-[5-[[3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]-2-methylphenyl]methanesulfinamide
SMILESCc1ccc(CN2CCCC(Nc3ccc4[nH]ncc4c3)C2)cc1NS(C)=O
InChIInChI=1S/C21H27N5OS/c1-15-5-6-16(10-21(15)25-28(2)27)13-26-9-3-4-19(14-26)23-18-7-8-20-17(11-18)12-22-24-20/h5-8,10-12,19,23,25H,3-4,9,13-14H2,1-2H3,(H,22,24)
InChIKeyKJQJCLLUOFOEDH-UHFFFAOYSA-N
MW397.55 g/mol
LogP3.65
Rot. Bonds6

About N-[5-[[3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]-2-methylphenyl]methanesulfinamide

N-[5-[[3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]-2-methylphenyl]methanesulfinamide (PubChem CID 143919543) has the molecular formula C21H27N5OS and a molecular weight of 397.55 g/mol. Its IUPAC name is N-[5-[[3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]-2-methylphenyl]methanesulfinamide.

Molecular Properties

Compound NameN-[5-[[3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]-2-methylphenyl]methanesulfinamide
PubChem CID143919543
Molecular FormulaC21H27N5OS
Molecular Weight397.55 g/mol
Exact Mass397.19
IUPAC NameN-[5-[[3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]-2-methylphenyl]methanesulfinamide
SMILESCc1ccc(CN2CCCC(Nc3ccc4[nH]ncc4c3)C2)cc1NS(C)=O
InChIInChI=1S/C21H27N5OS/c1-15-5-6-16(10-21(15)25-28(2)27)13-26-9-3-4-19(14-26)23-18-7-8-20-17(11-18)12-22-24-20/h5-8,10-12,19,23,25H,3-4,9,13-14H2,1-2H3,(H,22,24)
InChIKeyKJQJCLLUOFOEDH-UHFFFAOYSA-N
XLogP3.65
TPSA73.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.55
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[5-[[3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]-2-methylphenyl]methanesulfinamide?
The IUPAC name of N-[5-[[3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]-2-methylphenyl]methanesulfinamide (CID 143919543) is N-[5-[[3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]-2-methylphenyl]methanesulfinamide.
What is the SMILES notation for N-[5-[[3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]-2-methylphenyl]methanesulfinamide?
The canonical SMILES for N-[5-[[3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]-2-methylphenyl]methanesulfinamide is Cc1ccc(CN2CCCC(Nc3ccc4[nH]ncc4c3)C2)cc1NS(C)=O.
What is the InChIKey of N-[5-[[3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]-2-methylphenyl]methanesulfinamide?
The InChIKey is KJQJCLLUOFOEDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5OS/c1-15-5-6-16(10-21(15)25-28(2)27)13-26-9-3-4-19(14-26)23-18-7-8-20-17(11-18)12-22-24-20/h5-8,10-12,19,23,25H,3-4,9,13-14H2,1-2H3,(H,22,24).
What are the key properties of N-[5-[[3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]-2-methylphenyl]methanesulfinamide?
N-[5-[[3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]-2-methylphenyl]methanesulfinamide has a molecular weight of 397.55 g/mol, XLogP of 3.65, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]-2-methylphenyl]methanesulfinamide is sourced from PubChem (CID 143919543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).