N-[2-[4-[[6-chloro-5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]phenyl]propan-2-yl]acetamide

C31H30ClN5O3S — CID 138493945

About N-[2-[4-[[6-chloro-5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]phenyl]propan-2-yl]acetamide

N-[2-[4-[[6-chloro-5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]phenyl]propan-2-yl]acetamide (PubChem CID 138493945) has the molecular formula C31H30ClN5O3S and a molecular weight of 588.13 g/mol. Its IUPAC name is N-[2-[4-[[6-chloro-5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]phenyl]propan-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[2-[4-[[6-chloro-5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]phenyl]propan-2-yl]acetamide
• PubChem CID: 138493945
• Molecular Formula: C31H30ClN5O3S
• Molecular Weight: 588.13 g/mol
• Exact Mass: 587.18
• IUPAC Name: N-[2-[4-[[6-chloro-5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]phenyl]propan-2-yl]acetamide
• SMILES: CC(=O)NC(C)(C)c1ccc(Oc2nc3nc(-c4ccc(-c5ccc(N=S(C)(C)=O)cc5)cc4)c(Cl)cc3[nH]2)cc1
• InChI: InChI=1S/C31H30ClN5O3S/c1-19(38)36-31(2,3)23-12-16-25(17-13-23)40-30-33-27-18-26(32)28(34-29(27)35-30)22-8-6-20(7-9-22)21-10-14-24(15-11-21)37-41(4,5)39/h6-18H,1-5H3,(H,36,38)(H,33,34,35)
• InChIKey: AQABDKJUEFYIFO-UHFFFAOYSA-N
• XLogP: 7.47
• TPSA: 109.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.13
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[[6-chloro-5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]phenyl]propan-2-yl]acetamide?

The IUPAC name of N-[2-[4-[[6-chloro-5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]phenyl]propan-2-yl]acetamide (CID 138493945) is N-[2-[4-[[6-chloro-5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]phenyl]propan-2-yl]acetamide.

What is the SMILES notation for N-[2-[4-[[6-chloro-5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]phenyl]propan-2-yl]acetamide?

The canonical SMILES for N-[2-[4-[[6-chloro-5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]phenyl]propan-2-yl]acetamide is CC(=O)NC(C)(C)c1ccc(Oc2nc3nc(-c4ccc(-c5ccc(N=S(C)(C)=O)cc5)cc4)c(Cl)cc3[nH]2)cc1.

What is the InChIKey of N-[2-[4-[[6-chloro-5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]phenyl]propan-2-yl]acetamide?

The InChIKey is AQABDKJUEFYIFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30ClN5O3S/c1-19(38)36-31(2,3)23-12-16-25(17-13-23)40-30-33-27-18-26(32)28(34-29(27)35-30)22-8-6-20(7-9-22)21-10-14-24(15-11-21)37-41(4,5)39/h6-18H,1-5H3,(H,36,38)(H,33,34,35).

What are the key properties of N-[2-[4-[[6-chloro-5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]phenyl]propan-2-yl]acetamide?

N-[2-[4-[[6-chloro-5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]phenyl]propan-2-yl]acetamide has a molecular weight of 588.13 g/mol, XLogP of 7.47, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[[6-chloro-5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]phenyl]propan-2-yl]acetamide is sourced from PubChem (CID 138493945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).