N'-[3-chloro-2-(1-methylsulfanylbenzimidazol-2-yl)-4-pyridinyl]-N,N'-dimethyl-N-(2-phenylethyl)ethane-1,2-diamine

C25H28ClN5S — CID 22911182

IUPACN'-[3-chloro-2-(1-methylsulfanylbenzimidazol-2-yl)-4-pyridinyl]-N,N'-dimethyl-N-(2-phenylethyl)ethane-1,2-diamine
SMILESCSn1c(-c2nccc(N(C)CCN(C)CCc3ccccc3)c2Cl)nc2ccccc21
InChIInChI=1S/C25H28ClN5S/c1-29(16-14-19-9-5-4-6-10-19)17-18-30(2)22-13-15-27-24(23(22)26)25-28-20-11-7-8-12-21(20)31(25)32-3/h4-13,15H,14,16-18H2,1-3H3
InChIKeyJXHQEPGIVHFKHI-UHFFFAOYSA-N
MW466.05 g/mol
LogP5.49
Rot. Bonds9

About N'-[3-chloro-2-(1-methylsulfanylbenzimidazol-2-yl)-4-pyridinyl]-N,N'-dimethyl-N-(2-phenylethyl)ethane-1,2-diamine

N'-[3-chloro-2-(1-methylsulfanylbenzimidazol-2-yl)-4-pyridinyl]-N,N'-dimethyl-N-(2-phenylethyl)ethane-1,2-diamine (PubChem CID 22911182) has the molecular formula C25H28ClN5S and a molecular weight of 466.05 g/mol. Its IUPAC name is N'-[3-chloro-2-(1-methylsulfanylbenzimidazol-2-yl)-4-pyridinyl]-N,N'-dimethyl-N-(2-phenylethyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[3-chloro-2-(1-methylsulfanylbenzimidazol-2-yl)-4-pyridinyl]-N,N'-dimethyl-N-(2-phenylethyl)ethane-1,2-diamine
PubChem CID22911182
Molecular FormulaC25H28ClN5S
Molecular Weight466.05 g/mol
Exact Mass465.18
IUPAC NameN'-[3-chloro-2-(1-methylsulfanylbenzimidazol-2-yl)-4-pyridinyl]-N,N'-dimethyl-N-(2-phenylethyl)ethane-1,2-diamine
SMILESCSn1c(-c2nccc(N(C)CCN(C)CCc3ccccc3)c2Cl)nc2ccccc21
InChIInChI=1S/C25H28ClN5S/c1-29(16-14-19-9-5-4-6-10-19)17-18-30(2)22-13-15-27-24(23(22)26)25-28-20-11-7-8-12-21(20)31(25)32-3/h4-13,15H,14,16-18H2,1-3H3
InChIKeyJXHQEPGIVHFKHI-UHFFFAOYSA-N
XLogP5.49
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.05
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N'-[3-chloro-2-(1-methylsulfanylbenzimidazol-2-yl)-4-pyridinyl]-N,N'-dimethyl-N-(2-phenylethyl)ethane-1,2-diamine?
The IUPAC name of N'-[3-chloro-2-(1-methylsulfanylbenzimidazol-2-yl)-4-pyridinyl]-N,N'-dimethyl-N-(2-phenylethyl)ethane-1,2-diamine (CID 22911182) is N'-[3-chloro-2-(1-methylsulfanylbenzimidazol-2-yl)-4-pyridinyl]-N,N'-dimethyl-N-(2-phenylethyl)ethane-1,2-diamine.
What is the SMILES notation for N'-[3-chloro-2-(1-methylsulfanylbenzimidazol-2-yl)-4-pyridinyl]-N,N'-dimethyl-N-(2-phenylethyl)ethane-1,2-diamine?
The canonical SMILES for N'-[3-chloro-2-(1-methylsulfanylbenzimidazol-2-yl)-4-pyridinyl]-N,N'-dimethyl-N-(2-phenylethyl)ethane-1,2-diamine is CSn1c(-c2nccc(N(C)CCN(C)CCc3ccccc3)c2Cl)nc2ccccc21.
What is the InChIKey of N'-[3-chloro-2-(1-methylsulfanylbenzimidazol-2-yl)-4-pyridinyl]-N,N'-dimethyl-N-(2-phenylethyl)ethane-1,2-diamine?
The InChIKey is JXHQEPGIVHFKHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN5S/c1-29(16-14-19-9-5-4-6-10-19)17-18-30(2)22-13-15-27-24(23(22)26)25-28-20-11-7-8-12-21(20)31(25)32-3/h4-13,15H,14,16-18H2,1-3H3.
What are the key properties of N'-[3-chloro-2-(1-methylsulfanylbenzimidazol-2-yl)-4-pyridinyl]-N,N'-dimethyl-N-(2-phenylethyl)ethane-1,2-diamine?
N'-[3-chloro-2-(1-methylsulfanylbenzimidazol-2-yl)-4-pyridinyl]-N,N'-dimethyl-N-(2-phenylethyl)ethane-1,2-diamine has a molecular weight of 466.05 g/mol, XLogP of 5.49, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-chloro-2-(1-methylsulfanylbenzimidazol-2-yl)-4-pyridinyl]-N,N'-dimethyl-N-(2-phenylethyl)ethane-1,2-diamine is sourced from PubChem (CID 22911182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).