N-ethyl-2-[4-[3-methyl-6-(5-methylthiophen-2-yl)-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl]-1,4-diazepan-1-yl]acetamide

C22H27N5O3S — CID 52710852

IUPACN-ethyl-2-[4-[3-methyl-6-(5-methylthiophen-2-yl)-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl]-1,4-diazepan-1-yl]acetamide
SMILESCCNC(=O)CN1CCCN(C(=O)c2cc(-c3ccc(C)s3)nc3onc(C)c23)CC1
InChIInChI=1S/C22H27N5O3S/c1-4-23-19(28)13-26-8-5-9-27(11-10-26)22(29)16-12-17(18-7-6-14(2)31-18)24-21-20(16)15(3)25-30-21/h6-7,12H,4-5,8-11,13H2,1-3H3,(H,23,28)
InChIKeyXQUNHOHRJKYKDE-UHFFFAOYSA-N
MW441.56 g/mol
LogP2.85
Rot. Bonds5

About N-ethyl-2-[4-[3-methyl-6-(5-methylthiophen-2-yl)-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl]-1,4-diazepan-1-yl]acetamide

N-ethyl-2-[4-[3-methyl-6-(5-methylthiophen-2-yl)-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl]-1,4-diazepan-1-yl]acetamide (PubChem CID 52710852) has the molecular formula C22H27N5O3S and a molecular weight of 441.56 g/mol. Its IUPAC name is N-ethyl-2-[4-[3-methyl-6-(5-methylthiophen-2-yl)-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl]-1,4-diazepan-1-yl]acetamide.

Molecular Properties

Compound NameN-ethyl-2-[4-[3-methyl-6-(5-methylthiophen-2-yl)-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl]-1,4-diazepan-1-yl]acetamide
PubChem CID52710852
Molecular FormulaC22H27N5O3S
Molecular Weight441.56 g/mol
Exact Mass441.18
IUPAC NameN-ethyl-2-[4-[3-methyl-6-(5-methylthiophen-2-yl)-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl]-1,4-diazepan-1-yl]acetamide
SMILESCCNC(=O)CN1CCCN(C(=O)c2cc(-c3ccc(C)s3)nc3onc(C)c23)CC1
InChIInChI=1S/C22H27N5O3S/c1-4-23-19(28)13-26-8-5-9-27(11-10-26)22(29)16-12-17(18-7-6-14(2)31-18)24-21-20(16)15(3)25-30-21/h6-7,12H,4-5,8-11,13H2,1-3H3,(H,23,28)
InChIKeyXQUNHOHRJKYKDE-UHFFFAOYSA-N
XLogP2.85
TPSA91.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.56
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[4-[3-methyl-6-(5-methylthiophen-2-yl)-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl]-1,4-diazepan-1-yl]acetamide?
The IUPAC name of N-ethyl-2-[4-[3-methyl-6-(5-methylthiophen-2-yl)-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl]-1,4-diazepan-1-yl]acetamide (CID 52710852) is N-ethyl-2-[4-[3-methyl-6-(5-methylthiophen-2-yl)-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl]-1,4-diazepan-1-yl]acetamide.
What is the SMILES notation for N-ethyl-2-[4-[3-methyl-6-(5-methylthiophen-2-yl)-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl]-1,4-diazepan-1-yl]acetamide?
The canonical SMILES for N-ethyl-2-[4-[3-methyl-6-(5-methylthiophen-2-yl)-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl]-1,4-diazepan-1-yl]acetamide is CCNC(=O)CN1CCCN(C(=O)c2cc(-c3ccc(C)s3)nc3onc(C)c23)CC1.
What is the InChIKey of N-ethyl-2-[4-[3-methyl-6-(5-methylthiophen-2-yl)-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl]-1,4-diazepan-1-yl]acetamide?
The InChIKey is XQUNHOHRJKYKDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O3S/c1-4-23-19(28)13-26-8-5-9-27(11-10-26)22(29)16-12-17(18-7-6-14(2)31-18)24-21-20(16)15(3)25-30-21/h6-7,12H,4-5,8-11,13H2,1-3H3,(H,23,28).
What are the key properties of N-ethyl-2-[4-[3-methyl-6-(5-methylthiophen-2-yl)-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl]-1,4-diazepan-1-yl]acetamide?
N-ethyl-2-[4-[3-methyl-6-(5-methylthiophen-2-yl)-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl]-1,4-diazepan-1-yl]acetamide has a molecular weight of 441.56 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[4-[3-methyl-6-(5-methylthiophen-2-yl)-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl]-1,4-diazepan-1-yl]acetamide is sourced from PubChem (CID 52710852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).