1-butyl-3-(1,1-dihydroxy-4H-1λ4,2,4-benzothiadiazin-3-yl)-4-(2-hydroxyethylamino)-1,8-naphthyridin-2-one

C21H25N5O4S — CID 67063254

IUPAC1-butyl-3-(1,1-dihydroxy-4H-1λ4,2,4-benzothiadiazin-3-yl)-4-(2-hydroxyethylamino)-1,8-naphthyridin-2-one
SMILESCCCCn1c(=O)c(C2=NS(O)(O)c3ccccc3N2)c(NCCO)c2cccnc21
InChIInChI=1S/C21H25N5O4S/c1-2-3-12-26-20-14(7-6-10-23-20)18(22-11-13-27)17(21(26)28)19-24-15-8-4-5-9-16(15)31(29,30)25-19/h4-10,22,27,29-30H,2-3,11-13H2,1H3,(H,24,25)
InChIKeyBQOROZUDPQLNFU-UHFFFAOYSA-N
MW443.53 g/mol
LogP3.50
Rot. Bonds7

About 1-butyl-3-(1,1-dihydroxy-4H-1λ4,2,4-benzothiadiazin-3-yl)-4-(2-hydroxyethylamino)-1,8-naphthyridin-2-one

1-butyl-3-(1,1-dihydroxy-4H-1λ4,2,4-benzothiadiazin-3-yl)-4-(2-hydroxyethylamino)-1,8-naphthyridin-2-one (PubChem CID 67063254) has the molecular formula C21H25N5O4S and a molecular weight of 443.53 g/mol. Its IUPAC name is 1-butyl-3-(1,1-dihydroxy-4H-1λ4,2,4-benzothiadiazin-3-yl)-4-(2-hydroxyethylamino)-1,8-naphthyridin-2-one.

Molecular Properties

Compound Name1-butyl-3-(1,1-dihydroxy-4H-1λ4,2,4-benzothiadiazin-3-yl)-4-(2-hydroxyethylamino)-1,8-naphthyridin-2-one
PubChem CID67063254
Molecular FormulaC21H25N5O4S
Molecular Weight443.53 g/mol
Exact Mass443.16
IUPAC Name1-butyl-3-(1,1-dihydroxy-4H-1λ4,2,4-benzothiadiazin-3-yl)-4-(2-hydroxyethylamino)-1,8-naphthyridin-2-one
SMILESCCCCn1c(=O)c(C2=NS(O)(O)c3ccccc3N2)c(NCCO)c2cccnc21
InChIInChI=1S/C21H25N5O4S/c1-2-3-12-26-20-14(7-6-10-23-20)18(22-11-13-27)17(21(26)28)19-24-15-8-4-5-9-16(15)31(29,30)25-19/h4-10,22,27,29-30H,2-3,11-13H2,1H3,(H,24,25)
InChIKeyBQOROZUDPQLNFU-UHFFFAOYSA-N
XLogP3.50
TPSA132.00 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 53.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 1-butyl-3-(1,1-dihydroxy-4H-1λ4,2,4-benzothiadiazin-3-yl)-4-(2-hydroxyethylamino)-1,8-naphthyridin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(1,1-dihydroxy-4H-1λ4,2,4-benzothiadiazin-3-yl)-4-(2-hydroxyethylamino)-1,8-naphthyridin-2-one?
The IUPAC name of 1-butyl-3-(1,1-dihydroxy-4H-1λ4,2,4-benzothiadiazin-3-yl)-4-(2-hydroxyethylamino)-1,8-naphthyridin-2-one (CID 67063254) is 1-butyl-3-(1,1-dihydroxy-4H-1λ4,2,4-benzothiadiazin-3-yl)-4-(2-hydroxyethylamino)-1,8-naphthyridin-2-one.
What is the SMILES notation for 1-butyl-3-(1,1-dihydroxy-4H-1λ4,2,4-benzothiadiazin-3-yl)-4-(2-hydroxyethylamino)-1,8-naphthyridin-2-one?
The canonical SMILES for 1-butyl-3-(1,1-dihydroxy-4H-1λ4,2,4-benzothiadiazin-3-yl)-4-(2-hydroxyethylamino)-1,8-naphthyridin-2-one is CCCCn1c(=O)c(C2=NS(O)(O)c3ccccc3N2)c(NCCO)c2cccnc21.
What is the InChIKey of 1-butyl-3-(1,1-dihydroxy-4H-1λ4,2,4-benzothiadiazin-3-yl)-4-(2-hydroxyethylamino)-1,8-naphthyridin-2-one?
The InChIKey is BQOROZUDPQLNFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O4S/c1-2-3-12-26-20-14(7-6-10-23-20)18(22-11-13-27)17(21(26)28)19-24-15-8-4-5-9-16(15)31(29,30)25-19/h4-10,22,27,29-30H,2-3,11-13H2,1H3,(H,24,25).
What are the key properties of 1-butyl-3-(1,1-dihydroxy-4H-1λ4,2,4-benzothiadiazin-3-yl)-4-(2-hydroxyethylamino)-1,8-naphthyridin-2-one?
1-butyl-3-(1,1-dihydroxy-4H-1λ4,2,4-benzothiadiazin-3-yl)-4-(2-hydroxyethylamino)-1,8-naphthyridin-2-one has a molecular weight of 443.53 g/mol, XLogP of 3.50, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(1,1-dihydroxy-4H-1λ4,2,4-benzothiadiazin-3-yl)-4-(2-hydroxyethylamino)-1,8-naphthyridin-2-one is sourced from PubChem (CID 67063254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).