N-[5-(2,6-dichlorophenyl)-1,3,4-thiadiazol-2-yl]-4-methyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide

C18H14Cl2N4O2S — CID 45272639

IUPACN-[5-(2,6-dichlorophenyl)-1,3,4-thiadiazol-2-yl]-4-methyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
SMILESCN1CCOc2ccc(C(=O)Nc3nnc(-c4c(Cl)cccc4Cl)s3)cc21
InChIInChI=1S/C18H14Cl2N4O2S/c1-24-7-8-26-14-6-5-10(9-13(14)24)16(25)21-18-23-22-17(27-18)15-11(19)3-2-4-12(15)20/h2-6,9H,7-8H2,1H3,(H,21,23,25)
InChIKeyFYXROFNTWQAYJG-UHFFFAOYSA-N
MW421.31 g/mol
LogP4.59
Rot. Bonds3

About N-[5-(2,6-dichlorophenyl)-1,3,4-thiadiazol-2-yl]-4-methyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide

N-[5-(2,6-dichlorophenyl)-1,3,4-thiadiazol-2-yl]-4-methyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide (PubChem CID 45272639) has the molecular formula C18H14Cl2N4O2S and a molecular weight of 421.31 g/mol. Its IUPAC name is N-[5-(2,6-dichlorophenyl)-1,3,4-thiadiazol-2-yl]-4-methyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide.

Molecular Properties

Compound NameN-[5-(2,6-dichlorophenyl)-1,3,4-thiadiazol-2-yl]-4-methyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
PubChem CID45272639
Molecular FormulaC18H14Cl2N4O2S
Molecular Weight421.31 g/mol
Exact Mass420.02
IUPAC NameN-[5-(2,6-dichlorophenyl)-1,3,4-thiadiazol-2-yl]-4-methyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
SMILESCN1CCOc2ccc(C(=O)Nc3nnc(-c4c(Cl)cccc4Cl)s3)cc21
InChIInChI=1S/C18H14Cl2N4O2S/c1-24-7-8-26-14-6-5-10(9-13(14)24)16(25)21-18-23-22-17(27-18)15-11(19)3-2-4-12(15)20/h2-6,9H,7-8H2,1H3,(H,21,23,25)
InChIKeyFYXROFNTWQAYJG-UHFFFAOYSA-N
XLogP4.59
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.31
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-(2,6-dichlorophenyl)-1,3,4-thiadiazol-2-yl]-4-methyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide?
The IUPAC name of N-[5-(2,6-dichlorophenyl)-1,3,4-thiadiazol-2-yl]-4-methyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide (CID 45272639) is N-[5-(2,6-dichlorophenyl)-1,3,4-thiadiazol-2-yl]-4-methyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide.
What is the SMILES notation for N-[5-(2,6-dichlorophenyl)-1,3,4-thiadiazol-2-yl]-4-methyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide?
The canonical SMILES for N-[5-(2,6-dichlorophenyl)-1,3,4-thiadiazol-2-yl]-4-methyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide is CN1CCOc2ccc(C(=O)Nc3nnc(-c4c(Cl)cccc4Cl)s3)cc21.
What is the InChIKey of N-[5-(2,6-dichlorophenyl)-1,3,4-thiadiazol-2-yl]-4-methyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide?
The InChIKey is FYXROFNTWQAYJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2N4O2S/c1-24-7-8-26-14-6-5-10(9-13(14)24)16(25)21-18-23-22-17(27-18)15-11(19)3-2-4-12(15)20/h2-6,9H,7-8H2,1H3,(H,21,23,25).
What are the key properties of N-[5-(2,6-dichlorophenyl)-1,3,4-thiadiazol-2-yl]-4-methyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide?
N-[5-(2,6-dichlorophenyl)-1,3,4-thiadiazol-2-yl]-4-methyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide has a molecular weight of 421.31 g/mol, XLogP of 4.59, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2,6-dichlorophenyl)-1,3,4-thiadiazol-2-yl]-4-methyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide is sourced from PubChem (CID 45272639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).