N-hydroxy-2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)pyrimidine-5-carboxamide;2-(4-methyl-1,4-diazepan-1-yl)-N-[(5-methylpyrazin-2-yl)methyl]-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide

C46H46N12O6S2 — CID 172869524

IUPACN-hydroxy-2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)pyrimidine-5-carboxamide;2-(4-methyl-1,4-diazepan-1-yl)-N-[(5-methylpyrazin-2-yl)methyl]-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide
SMILESCc1cnc(CNC(=O)c2c(=O)c3ccc(N4CCCN(C)CC4)nc3n3c2sc2ccccc23)cn1.O=C(NO)c1cnc(N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)nc1
InChIInChI=1S/C27H27N7O2S.C19H19N5O4S/c1-17-14-29-18(15-28-17)16-30-26(36)23-24(35)19-8-9-22(33-11-5-10-32(2)12-13-33)31-25(19)34-20-6-3-4-7-21(20)37-27(23)34;25-18(22-26)16-12-20-19(21-13-16)23-7-9-24(10-8-23)29(27,28)17-6-5-14-3-1-2-4-15(14)11-17/h3-4,6-9,14-15H,5,10-13,16H2,1-2H3,(H,30,36);1-6,11-13,26H,7-10H2,(H,22,25)
InChIKeyOHKLMTLETNJAQP-UHFFFAOYSA-N
MW927.09 g/mol
LogP4.49
Rot. Bonds8

About N-hydroxy-2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)pyrimidine-5-carboxamide;2-(4-methyl-1,4-diazepan-1-yl)-N-[(5-methylpyrazin-2-yl)methyl]-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide

N-hydroxy-2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)pyrimidine-5-carboxamide;2-(4-methyl-1,4-diazepan-1-yl)-N-[(5-methylpyrazin-2-yl)methyl]-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide (PubChem CID 172869524) has the molecular formula C46H46N12O6S2 and a molecular weight of 927.09 g/mol. Its IUPAC name is N-hydroxy-2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)pyrimidine-5-carboxamide;2-(4-methyl-1,4-diazepan-1-yl)-N-[(5-methylpyrazin-2-yl)methyl]-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide.

Molecular Properties

Compound NameN-hydroxy-2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)pyrimidine-5-carboxamide;2-(4-methyl-1,4-diazepan-1-yl)-N-[(5-methylpyrazin-2-yl)methyl]-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide
PubChem CID172869524
Molecular FormulaC46H46N12O6S2
Molecular Weight927.09 g/mol
Exact Mass926.31
IUPAC NameN-hydroxy-2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)pyrimidine-5-carboxamide;2-(4-methyl-1,4-diazepan-1-yl)-N-[(5-methylpyrazin-2-yl)methyl]-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide
SMILESCc1cnc(CNC(=O)c2c(=O)c3ccc(N4CCCN(C)CC4)nc3n3c2sc2ccccc23)cn1.O=C(NO)c1cnc(N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)nc1
InChIInChI=1S/C27H27N7O2S.C19H19N5O4S/c1-17-14-29-18(15-28-17)16-30-26(36)23-24(35)19-8-9-22(33-11-5-10-32(2)12-13-33)31-25(19)34-20-6-3-4-7-21(20)37-27(23)34;25-18(22-26)16-12-20-19(21-13-16)23-7-9-24(10-8-23)29(27,28)17-6-5-14-3-1-2-4-15(14)11-17/h3-4,6-9,14-15H,5,10-13,16H2,1-2H3,(H,30,36);1-6,11-13,26H,7-10H2,(H,22,25)
InChIKeyOHKLMTLETNJAQP-UHFFFAOYSA-N
XLogP4.49
TPSA211.46 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500927.09
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-hydroxy-2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)pyrimidine-5-carboxamide;2-(4-methyl-1,4-diazepan-1-yl)-N-[(5-methylpyrazin-2-yl)methyl]-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide with MolForge

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Related Compounds

5-oxo-N-(pyridin-2-ylmethyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide
CID 57649502
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
2-(4-methylpiperazin-1-yl)-5-oxo-N-(2-pyrazin-2-ylethyl)-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide;5-oxo-N-propyl-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide
CID 161230158
2-(4-methyl-1,4-diazepan-1-yl)-N-[(5-methylpyrazin-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-methylpyrazin-2-yl)methyl]-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide
CID 161904970
2-(4-hydroxy-4-methyl-1,4-diazepan-4-ium-1-yl)-N-[(5-methylpyrazin-2-yl)methyl]-5,7-dioxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide
CID 166494649
N-hydroxy-2-[4-(naphthalen-2-ylsulfonylamino)azepan-1-yl]pyrimidine-5-carboxamide;N-hydroxy-2-[4-(naphthalen-2-ylsulfonylamino)piperidin-1-yl]pyrimidine-5-carboxamide;N-hydroxy-6-[3-[(4-phenylphenyl)sulfonylamino]pyrrolidin-1-yl]pyridine-3-carboxamide;(2E)-N-[4-[4-(naphthalen-2-ylsulfonylamino)piperidin-1-yl]phenyl]-2-oxidoimino-3-phenylpropanamide;(2E)-2-oxidoimino-3-phenyl-N-[4-[4-[(4-phenylphenyl)sulfonylamino]piperidin-1-yl]phenyl]propanamide
CID 172985408
CID 168321172
CID 168321172

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)pyrimidine-5-carboxamide;2-(4-methyl-1,4-diazepan-1-yl)-N-[(5-methylpyrazin-2-yl)methyl]-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide?
The IUPAC name of N-hydroxy-2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)pyrimidine-5-carboxamide;2-(4-methyl-1,4-diazepan-1-yl)-N-[(5-methylpyrazin-2-yl)methyl]-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide (CID 172869524) is N-hydroxy-2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)pyrimidine-5-carboxamide;2-(4-methyl-1,4-diazepan-1-yl)-N-[(5-methylpyrazin-2-yl)methyl]-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide.
What is the SMILES notation for N-hydroxy-2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)pyrimidine-5-carboxamide;2-(4-methyl-1,4-diazepan-1-yl)-N-[(5-methylpyrazin-2-yl)methyl]-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide?
The canonical SMILES for N-hydroxy-2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)pyrimidine-5-carboxamide;2-(4-methyl-1,4-diazepan-1-yl)-N-[(5-methylpyrazin-2-yl)methyl]-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide is Cc1cnc(CNC(=O)c2c(=O)c3ccc(N4CCCN(C)CC4)nc3n3c2sc2ccccc23)cn1.O=C(NO)c1cnc(N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)nc1.
What is the InChIKey of N-hydroxy-2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)pyrimidine-5-carboxamide;2-(4-methyl-1,4-diazepan-1-yl)-N-[(5-methylpyrazin-2-yl)methyl]-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide?
The InChIKey is OHKLMTLETNJAQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N7O2S.C19H19N5O4S/c1-17-14-29-18(15-28-17)16-30-26(36)23-24(35)19-8-9-22(33-11-5-10-32(2)12-13-33)31-25(19)34-20-6-3-4-7-21(20)37-27(23)34;25-18(22-26)16-12-20-19(21-13-16)23-7-9-24(10-8-23)29(27,28)17-6-5-14-3-1-2-4-15(14)11-17/h3-4,6-9,14-15H,5,10-13,16H2,1-2H3,(H,30,36);1-6,11-13,26H,7-10H2,(H,22,25).
What are the key properties of N-hydroxy-2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)pyrimidine-5-carboxamide;2-(4-methyl-1,4-diazepan-1-yl)-N-[(5-methylpyrazin-2-yl)methyl]-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide?
N-hydroxy-2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)pyrimidine-5-carboxamide;2-(4-methyl-1,4-diazepan-1-yl)-N-[(5-methylpyrazin-2-yl)methyl]-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide has a molecular weight of 927.09 g/mol, XLogP of 4.49, 8 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)pyrimidine-5-carboxamide;2-(4-methyl-1,4-diazepan-1-yl)-N-[(5-methylpyrazin-2-yl)methyl]-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide is sourced from PubChem (CID 172869524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).