4-[[2-[(3-methylphenyl)methylsulfanyl]imidazo[4,5-b]pyridin-3-yl]methyl]-N-(oxolan-2-ylmethyl)benzamide

C27H28N4O2S — CID 20908458

IUPAC4-[[2-[(3-methylphenyl)methylsulfanyl]imidazo[4,5-b]pyridin-3-yl]methyl]-N-(oxolan-2-ylmethyl)benzamide
SMILESCc1cccc(CSc2nc3cccnc3n2Cc2ccc(C(=O)NCC3CCCO3)cc2)c1
InChIInChI=1S/C27H28N4O2S/c1-19-5-2-6-21(15-19)18-34-27-30-24-8-3-13-28-25(24)31(27)17-20-9-11-22(12-10-20)26(32)29-16-23-7-4-14-33-23/h2-3,5-6,8-13,15,23H,4,7,14,16-18H2,1H3,(H,29,32)
InChIKeyGQMNZHCLHFWQRW-UHFFFAOYSA-N
MW472.61 g/mol
LogP4.99
Rot. Bonds8

About 4-[[2-[(3-methylphenyl)methylsulfanyl]imidazo[4,5-b]pyridin-3-yl]methyl]-N-(oxolan-2-ylmethyl)benzamide

4-[[2-[(3-methylphenyl)methylsulfanyl]imidazo[4,5-b]pyridin-3-yl]methyl]-N-(oxolan-2-ylmethyl)benzamide (PubChem CID 20908458) has the molecular formula C27H28N4O2S and a molecular weight of 472.61 g/mol. Its IUPAC name is 4-[[2-[(3-methylphenyl)methylsulfanyl]imidazo[4,5-b]pyridin-3-yl]methyl]-N-(oxolan-2-ylmethyl)benzamide.

Molecular Properties

Compound Name4-[[2-[(3-methylphenyl)methylsulfanyl]imidazo[4,5-b]pyridin-3-yl]methyl]-N-(oxolan-2-ylmethyl)benzamide
PubChem CID20908458
Molecular FormulaC27H28N4O2S
Molecular Weight472.61 g/mol
Exact Mass472.19
IUPAC Name4-[[2-[(3-methylphenyl)methylsulfanyl]imidazo[4,5-b]pyridin-3-yl]methyl]-N-(oxolan-2-ylmethyl)benzamide
SMILESCc1cccc(CSc2nc3cccnc3n2Cc2ccc(C(=O)NCC3CCCO3)cc2)c1
InChIInChI=1S/C27H28N4O2S/c1-19-5-2-6-21(15-19)18-34-27-30-24-8-3-13-28-25(24)31(27)17-20-9-11-22(12-10-20)26(32)29-16-23-7-4-14-33-23/h2-3,5-6,8-13,15,23H,4,7,14,16-18H2,1H3,(H,29,32)
InChIKeyGQMNZHCLHFWQRW-UHFFFAOYSA-N
XLogP4.99
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.61
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(3-methylphenyl)methylsulfanyl]imidazo[4,5-b]pyridin-3-yl]methyl]-N-(oxolan-2-ylmethyl)benzamide?
The IUPAC name of 4-[[2-[(3-methylphenyl)methylsulfanyl]imidazo[4,5-b]pyridin-3-yl]methyl]-N-(oxolan-2-ylmethyl)benzamide (CID 20908458) is 4-[[2-[(3-methylphenyl)methylsulfanyl]imidazo[4,5-b]pyridin-3-yl]methyl]-N-(oxolan-2-ylmethyl)benzamide.
What is the SMILES notation for 4-[[2-[(3-methylphenyl)methylsulfanyl]imidazo[4,5-b]pyridin-3-yl]methyl]-N-(oxolan-2-ylmethyl)benzamide?
The canonical SMILES for 4-[[2-[(3-methylphenyl)methylsulfanyl]imidazo[4,5-b]pyridin-3-yl]methyl]-N-(oxolan-2-ylmethyl)benzamide is Cc1cccc(CSc2nc3cccnc3n2Cc2ccc(C(=O)NCC3CCCO3)cc2)c1.
What is the InChIKey of 4-[[2-[(3-methylphenyl)methylsulfanyl]imidazo[4,5-b]pyridin-3-yl]methyl]-N-(oxolan-2-ylmethyl)benzamide?
The InChIKey is GQMNZHCLHFWQRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O2S/c1-19-5-2-6-21(15-19)18-34-27-30-24-8-3-13-28-25(24)31(27)17-20-9-11-22(12-10-20)26(32)29-16-23-7-4-14-33-23/h2-3,5-6,8-13,15,23H,4,7,14,16-18H2,1H3,(H,29,32).
What are the key properties of 4-[[2-[(3-methylphenyl)methylsulfanyl]imidazo[4,5-b]pyridin-3-yl]methyl]-N-(oxolan-2-ylmethyl)benzamide?
4-[[2-[(3-methylphenyl)methylsulfanyl]imidazo[4,5-b]pyridin-3-yl]methyl]-N-(oxolan-2-ylmethyl)benzamide has a molecular weight of 472.61 g/mol, XLogP of 4.99, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(3-methylphenyl)methylsulfanyl]imidazo[4,5-b]pyridin-3-yl]methyl]-N-(oxolan-2-ylmethyl)benzamide is sourced from PubChem (CID 20908458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).