2-(4-methyl-4-oxido-1,4-diazepan-4-ium-1-yl)-N-[[5-[2-[4-[6-[(5-methylpyrazine-2-carbonyl)carbamoyl]-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridin-2-yl]-1,4-diazepan-1-yl]ethyl]pyrazin-2-yl]methyl]-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide

C54H50N14O6S2 — CID 146252513

IUPAC2-(4-methyl-4-oxido-1,4-diazepan-4-ium-1-yl)-N-[[5-[2-[4-[6-[(5-methylpyrazine-2-carbonyl)carbamoyl]-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridin-2-yl]-1,4-diazepan-1-yl]ethyl]pyrazin-2-yl]methyl]-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide
SMILESCc1cnc(C(=O)NC(=O)c2c(=O)c3ccc(N4CCCN(CCc5cnc(CNC(=O)c6c(=O)c7ccc(N8CCC[N+](C)([O-])CC8)nc7n7c6sc6ccccc67)cn5)CC4)nc3n3c2sc2ccccc23)cn1
InChIInChI=1S/C54H50N14O6S2/c1-32-27-58-37(31-55-32)50(71)62-52(73)45-47(70)36-13-15-42(60-49(36)67-39-10-4-6-12-41(39)76-54(45)67)64-19-7-18-63(22-23-64)21-17-33-28-57-34(29-56-33)30-59-51(72)44-46(69)35-14-16-43(65-20-8-25-68(2,74)26-24-65)61-48(35)66-38-9-3-5-11-40(38)75-53(44)66/h3-6,9-16,27-29,31H,7-8,17-26,30H2,1-2H3,(H,59,72)(H,62,71,73)
InChIKeyVYKYWEGPCRNPSF-UHFFFAOYSA-N
MW1055.22 g/mol
LogP5.74
Rot. Bonds10

About 2-(4-methyl-4-oxido-1,4-diazepan-4-ium-1-yl)-N-[[5-[2-[4-[6-[(5-methylpyrazine-2-carbonyl)carbamoyl]-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridin-2-yl]-1,4-diazepan-1-yl]ethyl]pyrazin-2-yl]methyl]-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide

2-(4-methyl-4-oxido-1,4-diazepan-4-ium-1-yl)-N-[[5-[2-[4-[6-[(5-methylpyrazine-2-carbonyl)carbamoyl]-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridin-2-yl]-1,4-diazepan-1-yl]ethyl]pyrazin-2-yl]methyl]-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide (PubChem CID 146252513) has the molecular formula C54H50N14O6S2 and a molecular weight of 1055.22 g/mol. Its IUPAC name is 2-(4-methyl-4-oxido-1,4-diazepan-4-ium-1-yl)-N-[[5-[2-[4-[6-[(5-methylpyrazine-2-carbonyl)carbamoyl]-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridin-2-yl]-1,4-diazepan-1-yl]ethyl]pyrazin-2-yl]methyl]-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide.

Molecular Properties

Compound Name2-(4-methyl-4-oxido-1,4-diazepan-4-ium-1-yl)-N-[[5-[2-[4-[6-[(5-methylpyrazine-2-carbonyl)carbamoyl]-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridin-2-yl]-1,4-diazepan-1-yl]ethyl]pyrazin-2-yl]methyl]-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide
PubChem CID146252513
Molecular FormulaC54H50N14O6S2
Molecular Weight1055.22 g/mol
Exact Mass1054.35
IUPAC Name2-(4-methyl-4-oxido-1,4-diazepan-4-ium-1-yl)-N-[[5-[2-[4-[6-[(5-methylpyrazine-2-carbonyl)carbamoyl]-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridin-2-yl]-1,4-diazepan-1-yl]ethyl]pyrazin-2-yl]methyl]-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide
SMILESCc1cnc(C(=O)NC(=O)c2c(=O)c3ccc(N4CCCN(CCc5cnc(CNC(=O)c6c(=O)c7ccc(N8CCC[N+](C)([O-])CC8)nc7n7c6sc6ccccc67)cn5)CC4)nc3n3c2sc2ccccc23)cn1
InChIInChI=1S/C54H50N14O6S2/c1-32-27-58-37(31-55-32)50(71)62-52(73)45-47(70)36-13-15-42(60-49(36)67-39-10-4-6-12-41(39)76-54(45)67)64-19-7-18-63(22-23-64)21-17-33-28-57-34(29-56-33)30-59-51(72)44-46(69)35-14-16-43(65-20-8-25-68(2,74)26-24-65)61-48(35)66-38-9-3-5-11-40(38)75-53(44)66/h3-6,9-16,27-29,31H,7-8,17-26,30H2,1-2H3,(H,59,72)(H,62,71,73)
InChIKeyVYKYWEGPCRNPSF-UHFFFAOYSA-N
XLogP5.74
TPSA228.35 Ų
H-Bond Donors2
H-Bond Acceptors19
Rotatable Bonds10
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001055.22
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-4-oxido-1,4-diazepan-4-ium-1-yl)-N-[[5-[2-[4-[6-[(5-methylpyrazine-2-carbonyl)carbamoyl]-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridin-2-yl]-1,4-diazepan-1-yl]ethyl]pyrazin-2-yl]methyl]-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide?
The IUPAC name of 2-(4-methyl-4-oxido-1,4-diazepan-4-ium-1-yl)-N-[[5-[2-[4-[6-[(5-methylpyrazine-2-carbonyl)carbamoyl]-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridin-2-yl]-1,4-diazepan-1-yl]ethyl]pyrazin-2-yl]methyl]-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide (CID 146252513) is 2-(4-methyl-4-oxido-1,4-diazepan-4-ium-1-yl)-N-[[5-[2-[4-[6-[(5-methylpyrazine-2-carbonyl)carbamoyl]-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridin-2-yl]-1,4-diazepan-1-yl]ethyl]pyrazin-2-yl]methyl]-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide.
What is the SMILES notation for 2-(4-methyl-4-oxido-1,4-diazepan-4-ium-1-yl)-N-[[5-[2-[4-[6-[(5-methylpyrazine-2-carbonyl)carbamoyl]-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridin-2-yl]-1,4-diazepan-1-yl]ethyl]pyrazin-2-yl]methyl]-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide?
The canonical SMILES for 2-(4-methyl-4-oxido-1,4-diazepan-4-ium-1-yl)-N-[[5-[2-[4-[6-[(5-methylpyrazine-2-carbonyl)carbamoyl]-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridin-2-yl]-1,4-diazepan-1-yl]ethyl]pyrazin-2-yl]methyl]-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide is Cc1cnc(C(=O)NC(=O)c2c(=O)c3ccc(N4CCCN(CCc5cnc(CNC(=O)c6c(=O)c7ccc(N8CCC[N+](C)([O-])CC8)nc7n7c6sc6ccccc67)cn5)CC4)nc3n3c2sc2ccccc23)cn1.
What is the InChIKey of 2-(4-methyl-4-oxido-1,4-diazepan-4-ium-1-yl)-N-[[5-[2-[4-[6-[(5-methylpyrazine-2-carbonyl)carbamoyl]-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridin-2-yl]-1,4-diazepan-1-yl]ethyl]pyrazin-2-yl]methyl]-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide?
The InChIKey is VYKYWEGPCRNPSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H50N14O6S2/c1-32-27-58-37(31-55-32)50(71)62-52(73)45-47(70)36-13-15-42(60-49(36)67-39-10-4-6-12-41(39)76-54(45)67)64-19-7-18-63(22-23-64)21-17-33-28-57-34(29-56-33)30-59-51(72)44-46(69)35-14-16-43(65-20-8-25-68(2,74)26-24-65)61-48(35)66-38-9-3-5-11-40(38)75-53(44)66/h3-6,9-16,27-29,31H,7-8,17-26,30H2,1-2H3,(H,59,72)(H,62,71,73).
What are the key properties of 2-(4-methyl-4-oxido-1,4-diazepan-4-ium-1-yl)-N-[[5-[2-[4-[6-[(5-methylpyrazine-2-carbonyl)carbamoyl]-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridin-2-yl]-1,4-diazepan-1-yl]ethyl]pyrazin-2-yl]methyl]-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide?
2-(4-methyl-4-oxido-1,4-diazepan-4-ium-1-yl)-N-[[5-[2-[4-[6-[(5-methylpyrazine-2-carbonyl)carbamoyl]-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridin-2-yl]-1,4-diazepan-1-yl]ethyl]pyrazin-2-yl]methyl]-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide has a molecular weight of 1055.22 g/mol, XLogP of 5.74, 10 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-4-oxido-1,4-diazepan-4-ium-1-yl)-N-[[5-[2-[4-[6-[(5-methylpyrazine-2-carbonyl)carbamoyl]-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridin-2-yl]-1,4-diazepan-1-yl]ethyl]pyrazin-2-yl]methyl]-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide is sourced from PubChem (CID 146252513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).