1-[2-[3-[(4-tert-butyl-2-pyridinyl)sulfanyl]phenoxy]-4-pyridinyl]-3-methyl-2H-benzimidazole

C28H28N4OS — CID 168848516

IUPAC1-[2-[3-[(4-tert-butyl-2-pyridinyl)sulfanyl]phenoxy]-4-pyridinyl]-3-methyl-2H-benzimidazole
SMILESCN1CN(c2ccnc(Oc3cccc(Sc4cc(C(C)(C)C)ccn4)c3)c2)c2ccccc21
InChIInChI=1S/C28H28N4OS/c1-28(2,3)20-12-14-30-27(16-20)34-23-9-7-8-22(18-23)33-26-17-21(13-15-29-26)32-19-31(4)24-10-5-6-11-25(24)32/h5-18H,19H2,1-4H3
InChIKeyXGMRPNIWZHMXBU-UHFFFAOYSA-N
MW468.63 g/mol
LogP7.26
Rot. Bonds5

About 1-[2-[3-[(4-tert-butyl-2-pyridinyl)sulfanyl]phenoxy]-4-pyridinyl]-3-methyl-2H-benzimidazole

1-[2-[3-[(4-tert-butyl-2-pyridinyl)sulfanyl]phenoxy]-4-pyridinyl]-3-methyl-2H-benzimidazole (PubChem CID 168848516) has the molecular formula C28H28N4OS and a molecular weight of 468.63 g/mol. Its IUPAC name is 1-[2-[3-[(4-tert-butyl-2-pyridinyl)sulfanyl]phenoxy]-4-pyridinyl]-3-methyl-2H-benzimidazole.

Molecular Properties

Compound Name1-[2-[3-[(4-tert-butyl-2-pyridinyl)sulfanyl]phenoxy]-4-pyridinyl]-3-methyl-2H-benzimidazole
PubChem CID168848516
Molecular FormulaC28H28N4OS
Molecular Weight468.63 g/mol
Exact Mass468.20
IUPAC Name1-[2-[3-[(4-tert-butyl-2-pyridinyl)sulfanyl]phenoxy]-4-pyridinyl]-3-methyl-2H-benzimidazole
SMILESCN1CN(c2ccnc(Oc3cccc(Sc4cc(C(C)(C)C)ccn4)c3)c2)c2ccccc21
InChIInChI=1S/C28H28N4OS/c1-28(2,3)20-12-14-30-27(16-20)34-23-9-7-8-22(18-23)33-26-17-21(13-15-29-26)32-19-31(4)24-10-5-6-11-25(24)32/h5-18H,19H2,1-4H3
InChIKeyXGMRPNIWZHMXBU-UHFFFAOYSA-N
XLogP7.26
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.63
LogP ≤ 57.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[2-[3-[(4-tert-butyl-2-pyridinyl)sulfanyl]phenoxy]-4-pyridinyl]-3-methyl-2H-benzimidazole with MolForge

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Related Compounds

1-[2-[3-[9-(4-tert-butyl-2-pyridinyl)fluoren-9-yl]phenoxy]-4-pyridinyl]-3-methyl-2H-benzimidazole
CID 168848392
1-[2-[3-[9-(4-tert-butyl-2-pyridinyl)xanthen-9-yl]phenoxy]-4-pyridinyl]-3-methyl-2H-benzimidazole
CID 168848606
1-[2-[3-[5-(4-tert-butyl-2-pyridinyl)-10,10-dimethylbenzo[b][1]benzosilin-5-yl]phenoxy]-4-pyridinyl]-3-methyl-2H-benzimidazole
CID 168848442
1-methyl-3-[2-[3-(1-methyltriazol-4-yl)phenoxy]-4-pyridinyl]-2H-benzimidazole
CID 168848612
9-[4-tert-butyl-3,5-bis[(4-tert-butyl-2-pyridinyl)oxy]phenyl]-2,7-bis(3-methyl-2H-benzimidazol-1-yl)carbazole
CID 162263550
9-[3-[[4-(3-methyl-2H-benzimidazol-1-yl)-2-pyridinyl]oxy]phenyl]pyrido[2,3-b]indole
CID 168848406
1-[3-tert-butyl-5-[[2-[4-[3-tert-butyl-5-(3-methyl-2H-benzimidazol-1-yl)phenoxy]-2-pyridinyl]-4-pyridinyl]oxy]phenyl]-3-methyl-2H-benzimidazole
CID 165155015
9-(4-tert-butyl-2-pyridinyl)-2-[[4-[3-(2,6-dimethylphenyl)-2H-benzimidazol-1-yl]-2-pyridinyl]oxy]carbazole
CID 168848644
1-(3-tert-butylphenyl)-3-[3-tert-butyl-5-(3-pyridin-2-yloxyphenoxy)phenyl]-2H-benzimidazole
CID 155651329
2-[[4-(6-tert-butyl-3-methyl-2H-benzimidazol-1-yl)-2-pyridinyl]oxy]-9-(4-tert-butyl-2-pyridinyl)pyrido[2,3-b]indole
CID 168848602
1-[3-[3-(3,6-ditert-butyl-9-pyridin-2-ylfluoren-9-yl)phenoxy]phenyl]-3-methyl-2H-benzimidazole
CID 140715964
2-[3-(6-tert-butyl-3-methyl-2H-benzimidazol-1-yl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 155606525

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-[(4-tert-butyl-2-pyridinyl)sulfanyl]phenoxy]-4-pyridinyl]-3-methyl-2H-benzimidazole?
The IUPAC name of 1-[2-[3-[(4-tert-butyl-2-pyridinyl)sulfanyl]phenoxy]-4-pyridinyl]-3-methyl-2H-benzimidazole (CID 168848516) is 1-[2-[3-[(4-tert-butyl-2-pyridinyl)sulfanyl]phenoxy]-4-pyridinyl]-3-methyl-2H-benzimidazole.
What is the SMILES notation for 1-[2-[3-[(4-tert-butyl-2-pyridinyl)sulfanyl]phenoxy]-4-pyridinyl]-3-methyl-2H-benzimidazole?
The canonical SMILES for 1-[2-[3-[(4-tert-butyl-2-pyridinyl)sulfanyl]phenoxy]-4-pyridinyl]-3-methyl-2H-benzimidazole is CN1CN(c2ccnc(Oc3cccc(Sc4cc(C(C)(C)C)ccn4)c3)c2)c2ccccc21.
What is the InChIKey of 1-[2-[3-[(4-tert-butyl-2-pyridinyl)sulfanyl]phenoxy]-4-pyridinyl]-3-methyl-2H-benzimidazole?
The InChIKey is XGMRPNIWZHMXBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4OS/c1-28(2,3)20-12-14-30-27(16-20)34-23-9-7-8-22(18-23)33-26-17-21(13-15-29-26)32-19-31(4)24-10-5-6-11-25(24)32/h5-18H,19H2,1-4H3.
What are the key properties of 1-[2-[3-[(4-tert-butyl-2-pyridinyl)sulfanyl]phenoxy]-4-pyridinyl]-3-methyl-2H-benzimidazole?
1-[2-[3-[(4-tert-butyl-2-pyridinyl)sulfanyl]phenoxy]-4-pyridinyl]-3-methyl-2H-benzimidazole has a molecular weight of 468.63 g/mol, XLogP of 7.26, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-[(4-tert-butyl-2-pyridinyl)sulfanyl]phenoxy]-4-pyridinyl]-3-methyl-2H-benzimidazole is sourced from PubChem (CID 168848516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).