N-[1-[[3-(methylsulfanylamino)phenyl]methyl]piperidin-3-yl]-1H-indazol-5-amine

C20H25N5S — CID 143703811

IUPACN-[1-[[3-(methylsulfanylamino)phenyl]methyl]piperidin-3-yl]-1H-indazol-5-amine
SMILESCSNc1cccc(CN2CCCC(Nc3ccc4[nH]ncc4c3)C2)c1
InChIInChI=1S/C20H25N5S/c1-26-24-18-5-2-4-15(10-18)13-25-9-3-6-19(14-25)22-17-7-8-20-16(11-17)12-21-23-20/h2,4-5,7-8,10-12,19,22,24H,3,6,9,13-14H2,1H3,(H,21,23)
InChIKeyHQZRGANHQLAOIE-UHFFFAOYSA-N
MW367.52 g/mol
LogP4.33
Rot. Bonds6

About N-[1-[[3-(methylsulfanylamino)phenyl]methyl]piperidin-3-yl]-1H-indazol-5-amine

N-[1-[[3-(methylsulfanylamino)phenyl]methyl]piperidin-3-yl]-1H-indazol-5-amine (PubChem CID 143703811) has the molecular formula C20H25N5S and a molecular weight of 367.52 g/mol. Its IUPAC name is N-[1-[[3-(methylsulfanylamino)phenyl]methyl]piperidin-3-yl]-1H-indazol-5-amine.

Molecular Properties

Compound NameN-[1-[[3-(methylsulfanylamino)phenyl]methyl]piperidin-3-yl]-1H-indazol-5-amine
PubChem CID143703811
Molecular FormulaC20H25N5S
Molecular Weight367.52 g/mol
Exact Mass367.18
IUPAC NameN-[1-[[3-(methylsulfanylamino)phenyl]methyl]piperidin-3-yl]-1H-indazol-5-amine
SMILESCSNc1cccc(CN2CCCC(Nc3ccc4[nH]ncc4c3)C2)c1
InChIInChI=1S/C20H25N5S/c1-26-24-18-5-2-4-15(10-18)13-25-9-3-6-19(14-25)22-17-7-8-20-16(11-17)12-21-23-20/h2,4-5,7-8,10-12,19,22,24H,3,6,9,13-14H2,1H3,(H,21,23)
InChIKeyHQZRGANHQLAOIE-UHFFFAOYSA-N
XLogP4.33
TPSA55.98 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.52
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(3R)-1-[(3-methylphenyl)methyl]piperidin-3-yl]-1H-indazol-5-amine
CID 58022538
N-[(3S)-1-[(4-methylsulfanylphenyl)methyl]piperidin-3-yl]-1H-indazol-5-amine
CID 44594373
N-[(3R)-1-[(3-ethynylphenyl)methyl]piperidin-3-yl]-1H-indazol-5-amine
CID 44599558
N-[1-[[3-(methylsulfonylmethyl)phenyl]methyl]piperidin-3-yl]-1H-indazol-5-amine
CID 25009015
N-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]-1H-indazol-5-amine
CID 57446055
3-[[3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]benzenesulfinamide
CID 143915550
N-[(3S)-1-[(4-chlorophenyl)methyl]piperidin-3-yl]-1H-indazol-5-amine
CID 44599070
N-[(3S)-1-[(4-ethylsulfanylphenyl)methyl]piperidin-3-yl]-1H-indazol-5-amine
CID 58022462
N-[3-[[(3R)-3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]phenyl]-N-methylmethanesulfonamide
CID 58022548
N-[3-[[3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]phenyl]-N-methylmethanesulfonamide
CID 25010600
methyl 4-[2-[3-[[3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]anilino]-2-oxoethyl]benzoate
CID 90152271
N-[(3R)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]-1H-indazol-5-amine
CID 58022546

Frequently Asked Questions

What is the IUPAC name of N-[1-[[3-(methylsulfanylamino)phenyl]methyl]piperidin-3-yl]-1H-indazol-5-amine?
The IUPAC name of N-[1-[[3-(methylsulfanylamino)phenyl]methyl]piperidin-3-yl]-1H-indazol-5-amine (CID 143703811) is N-[1-[[3-(methylsulfanylamino)phenyl]methyl]piperidin-3-yl]-1H-indazol-5-amine.
What is the SMILES notation for N-[1-[[3-(methylsulfanylamino)phenyl]methyl]piperidin-3-yl]-1H-indazol-5-amine?
The canonical SMILES for N-[1-[[3-(methylsulfanylamino)phenyl]methyl]piperidin-3-yl]-1H-indazol-5-amine is CSNc1cccc(CN2CCCC(Nc3ccc4[nH]ncc4c3)C2)c1.
What is the InChIKey of N-[1-[[3-(methylsulfanylamino)phenyl]methyl]piperidin-3-yl]-1H-indazol-5-amine?
The InChIKey is HQZRGANHQLAOIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5S/c1-26-24-18-5-2-4-15(10-18)13-25-9-3-6-19(14-25)22-17-7-8-20-16(11-17)12-21-23-20/h2,4-5,7-8,10-12,19,22,24H,3,6,9,13-14H2,1H3,(H,21,23).
What are the key properties of N-[1-[[3-(methylsulfanylamino)phenyl]methyl]piperidin-3-yl]-1H-indazol-5-amine?
N-[1-[[3-(methylsulfanylamino)phenyl]methyl]piperidin-3-yl]-1H-indazol-5-amine has a molecular weight of 367.52 g/mol, XLogP of 4.33, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[3-(methylsulfanylamino)phenyl]methyl]piperidin-3-yl]-1H-indazol-5-amine is sourced from PubChem (CID 143703811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).