N-[6-[ethyl-[(4-methoxyphenyl)methyl]amino]-4-methoxy-[1,2]oxazolo[5,4-b]pyridin-3-yl]-2,6-dimethoxybenzenesulfonamide

C25H28N4O7S — CID 166133364

IUPACN-[6-[ethyl-[(4-methoxyphenyl)methyl]amino]-4-methoxy-[1,2]oxazolo[5,4-b]pyridin-3-yl]-2,6-dimethoxybenzenesulfonamide
SMILESCCN(Cc1ccc(OC)cc1)c1cc(OC)c2c(NS(=O)(=O)c3c(OC)cccc3OC)noc2n1
InChIInChI=1S/C25H28N4O7S/c1-6-29(15-16-10-12-17(32-2)13-11-16)21-14-20(35-5)22-24(27-36-25(22)26-21)28-37(30,31)23-18(33-3)8-7-9-19(23)34-4/h7-14H,6,15H2,1-5H3,(H,27,28)
InChIKeyMWNGFSWVCGMSKN-UHFFFAOYSA-N
MW528.59 g/mol
LogP4.08
Rot. Bonds11

About N-[6-[ethyl-[(4-methoxyphenyl)methyl]amino]-4-methoxy-[1,2]oxazolo[5,4-b]pyridin-3-yl]-2,6-dimethoxybenzenesulfonamide

N-[6-[ethyl-[(4-methoxyphenyl)methyl]amino]-4-methoxy-[1,2]oxazolo[5,4-b]pyridin-3-yl]-2,6-dimethoxybenzenesulfonamide (PubChem CID 166133364) has the molecular formula C25H28N4O7S and a molecular weight of 528.59 g/mol. Its IUPAC name is N-[6-[ethyl-[(4-methoxyphenyl)methyl]amino]-4-methoxy-[1,2]oxazolo[5,4-b]pyridin-3-yl]-2,6-dimethoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[6-[ethyl-[(4-methoxyphenyl)methyl]amino]-4-methoxy-[1,2]oxazolo[5,4-b]pyridin-3-yl]-2,6-dimethoxybenzenesulfonamide
PubChem CID166133364
Molecular FormulaC25H28N4O7S
Molecular Weight528.59 g/mol
Exact Mass528.17
IUPAC NameN-[6-[ethyl-[(4-methoxyphenyl)methyl]amino]-4-methoxy-[1,2]oxazolo[5,4-b]pyridin-3-yl]-2,6-dimethoxybenzenesulfonamide
SMILESCCN(Cc1ccc(OC)cc1)c1cc(OC)c2c(NS(=O)(=O)c3c(OC)cccc3OC)noc2n1
InChIInChI=1S/C25H28N4O7S/c1-6-29(15-16-10-12-17(32-2)13-11-16)21-14-20(35-5)22-24(27-36-25(22)26-21)28-37(30,31)23-18(33-3)8-7-9-19(23)34-4/h7-14H,6,15H2,1-5H3,(H,27,28)
InChIKeyMWNGFSWVCGMSKN-UHFFFAOYSA-N
XLogP4.08
TPSA125.25 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.59
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[6-[ethyl-[(4-methoxyphenyl)methyl]amino]-4-methoxy-[1,2]oxazolo[5,4-b]pyridin-3-yl]-2,6-dimethoxybenzenesulfonamide?
The IUPAC name of N-[6-[ethyl-[(4-methoxyphenyl)methyl]amino]-4-methoxy-[1,2]oxazolo[5,4-b]pyridin-3-yl]-2,6-dimethoxybenzenesulfonamide (CID 166133364) is N-[6-[ethyl-[(4-methoxyphenyl)methyl]amino]-4-methoxy-[1,2]oxazolo[5,4-b]pyridin-3-yl]-2,6-dimethoxybenzenesulfonamide.
What is the SMILES notation for N-[6-[ethyl-[(4-methoxyphenyl)methyl]amino]-4-methoxy-[1,2]oxazolo[5,4-b]pyridin-3-yl]-2,6-dimethoxybenzenesulfonamide?
The canonical SMILES for N-[6-[ethyl-[(4-methoxyphenyl)methyl]amino]-4-methoxy-[1,2]oxazolo[5,4-b]pyridin-3-yl]-2,6-dimethoxybenzenesulfonamide is CCN(Cc1ccc(OC)cc1)c1cc(OC)c2c(NS(=O)(=O)c3c(OC)cccc3OC)noc2n1.
What is the InChIKey of N-[6-[ethyl-[(4-methoxyphenyl)methyl]amino]-4-methoxy-[1,2]oxazolo[5,4-b]pyridin-3-yl]-2,6-dimethoxybenzenesulfonamide?
The InChIKey is MWNGFSWVCGMSKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O7S/c1-6-29(15-16-10-12-17(32-2)13-11-16)21-14-20(35-5)22-24(27-36-25(22)26-21)28-37(30,31)23-18(33-3)8-7-9-19(23)34-4/h7-14H,6,15H2,1-5H3,(H,27,28).
What are the key properties of N-[6-[ethyl-[(4-methoxyphenyl)methyl]amino]-4-methoxy-[1,2]oxazolo[5,4-b]pyridin-3-yl]-2,6-dimethoxybenzenesulfonamide?
N-[6-[ethyl-[(4-methoxyphenyl)methyl]amino]-4-methoxy-[1,2]oxazolo[5,4-b]pyridin-3-yl]-2,6-dimethoxybenzenesulfonamide has a molecular weight of 528.59 g/mol, XLogP of 4.08, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[ethyl-[(4-methoxyphenyl)methyl]amino]-4-methoxy-[1,2]oxazolo[5,4-b]pyridin-3-yl]-2,6-dimethoxybenzenesulfonamide is sourced from PubChem (CID 166133364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).