N-[(3-chlorophenyl)methyl]-4-(2,3-dihydropyrido[2,3-b][1,4]thiazin-1-yl)-4-oxobutanamide

C18H18ClN3O2S — CID 20886341

IUPACN-[(3-chlorophenyl)methyl]-4-(2,3-dihydropyrido[2,3-b][1,4]thiazin-1-yl)-4-oxobutanamide
SMILESO=C(CCC(=O)N1CCSc2ncccc21)NCc1cccc(Cl)c1
InChIInChI=1S/C18H18ClN3O2S/c19-14-4-1-3-13(11-14)12-21-16(23)6-7-17(24)22-9-10-25-18-15(22)5-2-8-20-18/h1-5,8,11H,6-7,9-10,12H2,(H,21,23)
InChIKeyOXHOQJYKZBFQQW-UHFFFAOYSA-N
MW375.88 g/mol
LogP3.27
Rot. Bonds5

About N-[(3-chlorophenyl)methyl]-4-(2,3-dihydropyrido[2,3-b][1,4]thiazin-1-yl)-4-oxobutanamide

N-[(3-chlorophenyl)methyl]-4-(2,3-dihydropyrido[2,3-b][1,4]thiazin-1-yl)-4-oxobutanamide (PubChem CID 20886341) has the molecular formula C18H18ClN3O2S and a molecular weight of 375.88 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-4-(2,3-dihydropyrido[2,3-b][1,4]thiazin-1-yl)-4-oxobutanamide.

Molecular Properties

Compound NameN-[(3-chlorophenyl)methyl]-4-(2,3-dihydropyrido[2,3-b][1,4]thiazin-1-yl)-4-oxobutanamide
PubChem CID20886341
Molecular FormulaC18H18ClN3O2S
Molecular Weight375.88 g/mol
Exact Mass375.08
IUPAC NameN-[(3-chlorophenyl)methyl]-4-(2,3-dihydropyrido[2,3-b][1,4]thiazin-1-yl)-4-oxobutanamide
SMILESO=C(CCC(=O)N1CCSc2ncccc21)NCc1cccc(Cl)c1
InChIInChI=1S/C18H18ClN3O2S/c19-14-4-1-3-13(11-14)12-21-16(23)6-7-17(24)22-9-10-25-18-15(22)5-2-8-20-18/h1-5,8,11H,6-7,9-10,12H2,(H,21,23)
InChIKeyOXHOQJYKZBFQQW-UHFFFAOYSA-N
XLogP3.27
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.88
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)methyl]-4-(2,3-dihydropyrido[2,3-b][1,4]thiazin-1-yl)-4-oxobutanamide?
The IUPAC name of N-[(3-chlorophenyl)methyl]-4-(2,3-dihydropyrido[2,3-b][1,4]thiazin-1-yl)-4-oxobutanamide (CID 20886341) is N-[(3-chlorophenyl)methyl]-4-(2,3-dihydropyrido[2,3-b][1,4]thiazin-1-yl)-4-oxobutanamide.
What is the SMILES notation for N-[(3-chlorophenyl)methyl]-4-(2,3-dihydropyrido[2,3-b][1,4]thiazin-1-yl)-4-oxobutanamide?
The canonical SMILES for N-[(3-chlorophenyl)methyl]-4-(2,3-dihydropyrido[2,3-b][1,4]thiazin-1-yl)-4-oxobutanamide is O=C(CCC(=O)N1CCSc2ncccc21)NCc1cccc(Cl)c1.
What is the InChIKey of N-[(3-chlorophenyl)methyl]-4-(2,3-dihydropyrido[2,3-b][1,4]thiazin-1-yl)-4-oxobutanamide?
The InChIKey is OXHOQJYKZBFQQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O2S/c19-14-4-1-3-13(11-14)12-21-16(23)6-7-17(24)22-9-10-25-18-15(22)5-2-8-20-18/h1-5,8,11H,6-7,9-10,12H2,(H,21,23).
What are the key properties of N-[(3-chlorophenyl)methyl]-4-(2,3-dihydropyrido[2,3-b][1,4]thiazin-1-yl)-4-oxobutanamide?
N-[(3-chlorophenyl)methyl]-4-(2,3-dihydropyrido[2,3-b][1,4]thiazin-1-yl)-4-oxobutanamide has a molecular weight of 375.88 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)methyl]-4-(2,3-dihydropyrido[2,3-b][1,4]thiazin-1-yl)-4-oxobutanamide is sourced from PubChem (CID 20886341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).