ethyl 1-(1H-benzimidazol-2-ylmethyl)-7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxylate

C30H27N7O3S — CID 90682795

IUPACethyl 1-(1H-benzimidazol-2-ylmethyl)-7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxylate
SMILESCCOC(=O)c1cn(Cc2nc3ccccc3[nH]2)c2nc(N3CCN(c4nc5ccccc5s4)CC3)ccc2c1=O
InChIInChI=1S/C30H27N7O3S/c1-2-40-29(39)20-17-37(18-25-31-21-7-3-4-8-22(21)32-25)28-19(27(20)38)11-12-26(34-28)35-13-15-36(16-14-35)30-33-23-9-5-6-10-24(23)41-30/h3-12,17H,2,13-16,18H2,1H3,(H,31,32)
InChIKeyVFSLEOVSOJNWMT-UHFFFAOYSA-N
MW565.66 g/mol
LogP4.43
Rot. Bonds6

About ethyl 1-(1H-benzimidazol-2-ylmethyl)-7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxylate

ethyl 1-(1H-benzimidazol-2-ylmethyl)-7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxylate (PubChem CID 90682795) has the molecular formula C30H27N7O3S and a molecular weight of 565.66 g/mol. Its IUPAC name is ethyl 1-(1H-benzimidazol-2-ylmethyl)-7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(1H-benzimidazol-2-ylmethyl)-7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxylate
PubChem CID90682795
Molecular FormulaC30H27N7O3S
Molecular Weight565.66 g/mol
Exact Mass565.19
IUPAC Nameethyl 1-(1H-benzimidazol-2-ylmethyl)-7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxylate
SMILESCCOC(=O)c1cn(Cc2nc3ccccc3[nH]2)c2nc(N3CCN(c4nc5ccccc5s4)CC3)ccc2c1=O
InChIInChI=1S/C30H27N7O3S/c1-2-40-29(39)20-17-37(18-25-31-21-7-3-4-8-22(21)32-25)28-19(27(20)38)11-12-26(34-28)35-13-15-36(16-14-35)30-33-23-9-5-6-10-24(23)41-30/h3-12,17H,2,13-16,18H2,1H3,(H,31,32)
InChIKeyVFSLEOVSOJNWMT-UHFFFAOYSA-N
XLogP4.43
TPSA109.24 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.66
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(1H-benzimidazol-2-ylmethyl)-7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxylate?
The IUPAC name of ethyl 1-(1H-benzimidazol-2-ylmethyl)-7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxylate (CID 90682795) is ethyl 1-(1H-benzimidazol-2-ylmethyl)-7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxylate.
What is the SMILES notation for ethyl 1-(1H-benzimidazol-2-ylmethyl)-7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxylate?
The canonical SMILES for ethyl 1-(1H-benzimidazol-2-ylmethyl)-7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxylate is CCOC(=O)c1cn(Cc2nc3ccccc3[nH]2)c2nc(N3CCN(c4nc5ccccc5s4)CC3)ccc2c1=O.
What is the InChIKey of ethyl 1-(1H-benzimidazol-2-ylmethyl)-7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxylate?
The InChIKey is VFSLEOVSOJNWMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N7O3S/c1-2-40-29(39)20-17-37(18-25-31-21-7-3-4-8-22(21)32-25)28-19(27(20)38)11-12-26(34-28)35-13-15-36(16-14-35)30-33-23-9-5-6-10-24(23)41-30/h3-12,17H,2,13-16,18H2,1H3,(H,31,32).
What are the key properties of ethyl 1-(1H-benzimidazol-2-ylmethyl)-7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxylate?
ethyl 1-(1H-benzimidazol-2-ylmethyl)-7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxylate has a molecular weight of 565.66 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(1H-benzimidazol-2-ylmethyl)-7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxylate is sourced from PubChem (CID 90682795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).