4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-4-oxobutanamide

C22H23N5O3S — CID 56565989

IUPAC4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-4-oxobutanamide
SMILESCOc1ccc(-c2n[nH]c(CNC(=O)CCC(=O)N3CCSc4ccccc43)n2)cc1
InChIInChI=1S/C22H23N5O3S/c1-30-16-8-6-15(7-9-16)22-24-19(25-26-22)14-23-20(28)10-11-21(29)27-12-13-31-18-5-3-2-4-17(18)27/h2-9H,10-14H2,1H3,(H,23,28)(H,24,25,26)
InChIKeyHXQRBSUPDZYNCW-UHFFFAOYSA-N
MW437.53 g/mol
LogP3.02
Rot. Bonds7

About 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-4-oxobutanamide

4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-4-oxobutanamide (PubChem CID 56565989) has the molecular formula C22H23N5O3S and a molecular weight of 437.53 g/mol. Its IUPAC name is 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-4-oxobutanamide.

Molecular Properties

Compound Name4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-4-oxobutanamide
PubChem CID56565989
Molecular FormulaC22H23N5O3S
Molecular Weight437.53 g/mol
Exact Mass437.15
IUPAC Name4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-4-oxobutanamide
SMILESCOc1ccc(-c2n[nH]c(CNC(=O)CCC(=O)N3CCSc4ccccc43)n2)cc1
InChIInChI=1S/C22H23N5O3S/c1-30-16-8-6-15(7-9-16)22-24-19(25-26-22)14-23-20(28)10-11-21(29)27-12-13-31-18-5-3-2-4-17(18)27/h2-9H,10-14H2,1H3,(H,23,28)(H,24,25,26)
InChIKeyHXQRBSUPDZYNCW-UHFFFAOYSA-N
XLogP3.02
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.53
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-4-oxobutanamide?
The IUPAC name of 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-4-oxobutanamide (CID 56565989) is 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-4-oxobutanamide.
What is the SMILES notation for 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-4-oxobutanamide?
The canonical SMILES for 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-4-oxobutanamide is COc1ccc(-c2n[nH]c(CNC(=O)CCC(=O)N3CCSc4ccccc43)n2)cc1.
What is the InChIKey of 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-4-oxobutanamide?
The InChIKey is HXQRBSUPDZYNCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O3S/c1-30-16-8-6-15(7-9-16)22-24-19(25-26-22)14-23-20(28)10-11-21(29)27-12-13-31-18-5-3-2-4-17(18)27/h2-9H,10-14H2,1H3,(H,23,28)(H,24,25,26).
What are the key properties of 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-4-oxobutanamide?
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-4-oxobutanamide has a molecular weight of 437.53 g/mol, XLogP of 3.02, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-4-oxobutanamide is sourced from PubChem (CID 56565989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).