N-[2-(1-benzylindazol-4-yl)oxyethyl]thian-4-amine

C21H25N3OS — CID 20814988

IUPACN-[2-(1-benzylindazol-4-yl)oxyethyl]thian-4-amine
SMILESc1ccc(Cn2ncc3c(OCCNC4CCSCC4)cccc32)cc1
InChIInChI=1S/C21H25N3OS/c1-2-5-17(6-3-1)16-24-20-7-4-8-21(19(20)15-23-24)25-12-11-22-18-9-13-26-14-10-18/h1-8,15,18,22H,9-14,16H2
InChIKeyHSWRLYXMBUSKFD-UHFFFAOYSA-N
MW367.52 g/mol
LogP3.95
Rot. Bonds7

About N-[2-(1-benzylindazol-4-yl)oxyethyl]thian-4-amine

N-[2-(1-benzylindazol-4-yl)oxyethyl]thian-4-amine (PubChem CID 20814988) has the molecular formula C21H25N3OS and a molecular weight of 367.52 g/mol. Its IUPAC name is N-[2-(1-benzylindazol-4-yl)oxyethyl]thian-4-amine.

Molecular Properties

Compound NameN-[2-(1-benzylindazol-4-yl)oxyethyl]thian-4-amine
PubChem CID20814988
Molecular FormulaC21H25N3OS
Molecular Weight367.52 g/mol
Exact Mass367.17
IUPAC NameN-[2-(1-benzylindazol-4-yl)oxyethyl]thian-4-amine
SMILESc1ccc(Cn2ncc3c(OCCNC4CCSCC4)cccc32)cc1
InChIInChI=1S/C21H25N3OS/c1-2-5-17(6-3-1)16-24-20-7-4-8-21(19(20)15-23-24)25-12-11-22-18-9-13-26-14-10-18/h1-8,15,18,22H,9-14,16H2
InChIKeyHSWRLYXMBUSKFD-UHFFFAOYSA-N
XLogP3.95
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.52
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2-chlorophenoxy)ethyl]thiolan-3-amine
CID 115895663
N-(4-phenylbutyl)thian-4-amine
CID 115575565
1-benzylindazole-4-carbonyl chloride
CID 88925146
N-[2-(2,6-dimethoxyphenoxy)ethyl]cyclopropanamine
CID 29015300
N-[2-(2-ethoxyphenoxy)ethyl]cyclopropanamine;hydrochloride
CID 117068187
N-[(1-benzyl-5-cyclopropylpyrazol-4-yl)methyl]cyclopropanamine
CID 66442704
2-[2-[[(3S)-thiolan-3-yl]amino]ethyl]phthalazin-1-one
CID 95141052
N-[2-(2-ethylphenoxy)ethyl]cyclopropanamine
CID 43364345
N-[2-(2-methylphenoxy)ethyl]cycloheptanamine
CID 60688107
1-[[3-[chloro(cyclopropyl)methoxy]phenyl]methyl]indazole-4-carboxylic acid
CID 71626125
1-[3-(cyclopentylamino)propyl]cinnolin-4-one
CID 62566372
N-[(1-benzylpyrazol-4-yl)methyl]-1-(thian-4-yl)methanamine
CID 115626030

Frequently Asked Questions

What is the IUPAC name of N-[2-(1-benzylindazol-4-yl)oxyethyl]thian-4-amine?
The IUPAC name of N-[2-(1-benzylindazol-4-yl)oxyethyl]thian-4-amine (CID 20814988) is N-[2-(1-benzylindazol-4-yl)oxyethyl]thian-4-amine.
What is the SMILES notation for N-[2-(1-benzylindazol-4-yl)oxyethyl]thian-4-amine?
The canonical SMILES for N-[2-(1-benzylindazol-4-yl)oxyethyl]thian-4-amine is c1ccc(Cn2ncc3c(OCCNC4CCSCC4)cccc32)cc1.
What is the InChIKey of N-[2-(1-benzylindazol-4-yl)oxyethyl]thian-4-amine?
The InChIKey is HSWRLYXMBUSKFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3OS/c1-2-5-17(6-3-1)16-24-20-7-4-8-21(19(20)15-23-24)25-12-11-22-18-9-13-26-14-10-18/h1-8,15,18,22H,9-14,16H2.
What are the key properties of N-[2-(1-benzylindazol-4-yl)oxyethyl]thian-4-amine?
N-[2-(1-benzylindazol-4-yl)oxyethyl]thian-4-amine has a molecular weight of 367.52 g/mol, XLogP of 3.95, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-benzylindazol-4-yl)oxyethyl]thian-4-amine is sourced from PubChem (CID 20814988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).