N'-(1H-indazol-6-ylsulfanyl)-N-[(4-pyridin-3-ylphenyl)methyl]ethane-1,2-diamine

C21H21N5S — CID 171637613

IUPACN'-(1H-indazol-6-ylsulfanyl)-N-[(4-pyridin-3-ylphenyl)methyl]ethane-1,2-diamine
SMILESc1cncc(-c2ccc(CNCCNSc3ccc4cn[nH]c4c3)cc2)c1
InChIInChI=1S/C21H21N5S/c1-2-18(14-22-9-1)17-5-3-16(4-6-17)13-23-10-11-25-27-20-8-7-19-15-24-26-21(19)12-20/h1-9,12,14-15,23,25H,10-11,13H2,(H,24,26)
InChIKeyYMRNRNREBUMAAU-UHFFFAOYSA-N
MW375.50 g/mol
LogP4.01
Rot. Bonds8

About N'-(1H-indazol-6-ylsulfanyl)-N-[(4-pyridin-3-ylphenyl)methyl]ethane-1,2-diamine

N'-(1H-indazol-6-ylsulfanyl)-N-[(4-pyridin-3-ylphenyl)methyl]ethane-1,2-diamine (PubChem CID 171637613) has the molecular formula C21H21N5S and a molecular weight of 375.50 g/mol. Its IUPAC name is N'-(1H-indazol-6-ylsulfanyl)-N-[(4-pyridin-3-ylphenyl)methyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-(1H-indazol-6-ylsulfanyl)-N-[(4-pyridin-3-ylphenyl)methyl]ethane-1,2-diamine
PubChem CID171637613
Molecular FormulaC21H21N5S
Molecular Weight375.50 g/mol
Exact Mass375.15
IUPAC NameN'-(1H-indazol-6-ylsulfanyl)-N-[(4-pyridin-3-ylphenyl)methyl]ethane-1,2-diamine
SMILESc1cncc(-c2ccc(CNCCNSc3ccc4cn[nH]c4c3)cc2)c1
InChIInChI=1S/C21H21N5S/c1-2-18(14-22-9-1)17-5-3-16(4-6-17)13-23-10-11-25-27-20-8-7-19-15-24-26-21(19)12-20/h1-9,12,14-15,23,25H,10-11,13H2,(H,24,26)
InChIKeyYMRNRNREBUMAAU-UHFFFAOYSA-N
XLogP4.01
TPSA65.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.50
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-(1H-indazol-6-ylsulfanyl)-N-[(4-pyridin-3-ylphenyl)methyl]ethane-1,2-diamine?
The IUPAC name of N'-(1H-indazol-6-ylsulfanyl)-N-[(4-pyridin-3-ylphenyl)methyl]ethane-1,2-diamine (CID 171637613) is N'-(1H-indazol-6-ylsulfanyl)-N-[(4-pyridin-3-ylphenyl)methyl]ethane-1,2-diamine.
What is the SMILES notation for N'-(1H-indazol-6-ylsulfanyl)-N-[(4-pyridin-3-ylphenyl)methyl]ethane-1,2-diamine?
The canonical SMILES for N'-(1H-indazol-6-ylsulfanyl)-N-[(4-pyridin-3-ylphenyl)methyl]ethane-1,2-diamine is c1cncc(-c2ccc(CNCCNSc3ccc4cn[nH]c4c3)cc2)c1.
What is the InChIKey of N'-(1H-indazol-6-ylsulfanyl)-N-[(4-pyridin-3-ylphenyl)methyl]ethane-1,2-diamine?
The InChIKey is YMRNRNREBUMAAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5S/c1-2-18(14-22-9-1)17-5-3-16(4-6-17)13-23-10-11-25-27-20-8-7-19-15-24-26-21(19)12-20/h1-9,12,14-15,23,25H,10-11,13H2,(H,24,26).
What are the key properties of N'-(1H-indazol-6-ylsulfanyl)-N-[(4-pyridin-3-ylphenyl)methyl]ethane-1,2-diamine?
N'-(1H-indazol-6-ylsulfanyl)-N-[(4-pyridin-3-ylphenyl)methyl]ethane-1,2-diamine has a molecular weight of 375.50 g/mol, XLogP of 4.01, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(1H-indazol-6-ylsulfanyl)-N-[(4-pyridin-3-ylphenyl)methyl]ethane-1,2-diamine is sourced from PubChem (CID 171637613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).