N-[3-[[1-(amino-methyl-oxo-λ6-sulfanylidene)azetidin-1-ium-3-yl]amino]phenyl]-3-[(6-cyanoquinolin-4-yl)amino]benzamide

C27H26N7O2S+ — CID 170018733

IUPACN-[3-[[1-(amino-methyl-oxo-λ6-sulfanylidene)azetidin-1-ium-3-yl]amino]phenyl]-3-[(6-cyanoquinolin-4-yl)amino]benzamide
SMILESCS(N)(=O)=[N+]1CC(Nc2cccc(NC(=O)c3cccc(Nc4ccnc5ccc(C#N)cc45)c3)c2)C1
InChIInChI=1S/C27H25N7O2S/c1-37(29,36)34-16-23(17-34)31-21-6-3-7-22(14-21)33-27(35)19-4-2-5-20(13-19)32-26-10-11-30-25-9-8-18(15-28)12-24(25)26/h2-14,23,29,31H,16-17H2,1H3,(H2,30,32,33,35)/p+1
InChIKeyQUSORAICNLDSRS-UHFFFAOYSA-O
MW512.62 g/mol
LogP3.88
Rot. Bonds6

About N-[3-[[1-(amino-methyl-oxo-λ6-sulfanylidene)azetidin-1-ium-3-yl]amino]phenyl]-3-[(6-cyanoquinolin-4-yl)amino]benzamide

N-[3-[[1-(amino-methyl-oxo-λ6-sulfanylidene)azetidin-1-ium-3-yl]amino]phenyl]-3-[(6-cyanoquinolin-4-yl)amino]benzamide (PubChem CID 170018733) has the molecular formula C27H26N7O2S+ and a molecular weight of 512.62 g/mol. Its IUPAC name is N-[3-[[1-(amino-methyl-oxo-λ6-sulfanylidene)azetidin-1-ium-3-yl]amino]phenyl]-3-[(6-cyanoquinolin-4-yl)amino]benzamide.

Molecular Properties

Compound NameN-[3-[[1-(amino-methyl-oxo-λ6-sulfanylidene)azetidin-1-ium-3-yl]amino]phenyl]-3-[(6-cyanoquinolin-4-yl)amino]benzamide
PubChem CID170018733
Molecular FormulaC27H26N7O2S+
Molecular Weight512.62 g/mol
Exact Mass512.19
IUPAC NameN-[3-[[1-(amino-methyl-oxo-λ6-sulfanylidene)azetidin-1-ium-3-yl]amino]phenyl]-3-[(6-cyanoquinolin-4-yl)amino]benzamide
SMILESCS(N)(=O)=[N+]1CC(Nc2cccc(NC(=O)c3cccc(Nc4ccnc5ccc(C#N)cc45)c3)c2)C1
InChIInChI=1S/C27H25N7O2S/c1-37(29,36)34-16-23(17-34)31-21-6-3-7-22(14-21)33-27(35)19-4-2-5-20(13-19)32-26-10-11-30-25-9-8-18(15-28)12-24(25)26/h2-14,23,29,31H,16-17H2,1H3,(H2,30,32,33,35)/p+1
InChIKeyQUSORAICNLDSRS-UHFFFAOYSA-O
XLogP3.88
TPSA135.94 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.62
LogP ≤ 53.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-[4-[[3-[(amino-methyl-oxo-λ6-sulfanylidene)amino]cyclobutyl]amino]phenyl]-4-[(6-cyanoquinolin-4-yl)amino]benzamide
CID 157044194
3-[(6-fluoroquinolin-4-yl)amino]-N-[3-(piperidin-4-ylamino)phenyl]benzamide
CID 166834688
N-(3-anilinophenyl)-3-[(6-cyanoquinolin-4-yl)amino]-5-fluorobenzamide
CID 170001829
3-[(6-cyanoquinolin-4-yl)amino]-N-(3-pyridin-4-yloxyphenyl)benzamide
CID 157043187
4-[(6-cyanoquinolin-4-yl)amino]-3-methyl-N-[3-(pyridin-4-ylamino)phenyl]benzamide
CID 157043367
3-[(6-cyanoquinolin-4-yl)amino]-N-[4-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]benzamide
CID 157042727
N-[4-[(6-cyanoquinolin-4-yl)amino]phenyl]-4-(pyridin-4-ylamino)benzamide
CID 157044000
6-[(6-cyanoquinolin-4-yl)amino]-N-[3-(pyridin-4-ylamino)phenyl]pyridine-2-carboxamide
CID 157042999
3-[(6-fluoroquinolin-4-yl)amino]-N-[3-[(2-methyl-4-pyridinyl)amino]phenyl]benzamide
CID 166834800
3-[(6-ethynylquinolin-4-yl)amino]-N-[4-(pyridin-4-ylamino)phenyl]benzamide
CID 163915964
N-[3-(pyridin-4-ylamino)phenyl]-3-[[6-(3,3,3-trifluoroprop-1-ynyl)quinolin-4-yl]amino]benzamide
CID 157042964
4-[(6-cyanoquinolin-4-yl)amino]-N-[4-(pyridin-2-ylamino)phenyl]benzamide
CID 170005617

Frequently Asked Questions

What is the IUPAC name of N-[3-[[1-(amino-methyl-oxo-λ6-sulfanylidene)azetidin-1-ium-3-yl]amino]phenyl]-3-[(6-cyanoquinolin-4-yl)amino]benzamide?
The IUPAC name of N-[3-[[1-(amino-methyl-oxo-λ6-sulfanylidene)azetidin-1-ium-3-yl]amino]phenyl]-3-[(6-cyanoquinolin-4-yl)amino]benzamide (CID 170018733) is N-[3-[[1-(amino-methyl-oxo-λ6-sulfanylidene)azetidin-1-ium-3-yl]amino]phenyl]-3-[(6-cyanoquinolin-4-yl)amino]benzamide.
What is the SMILES notation for N-[3-[[1-(amino-methyl-oxo-λ6-sulfanylidene)azetidin-1-ium-3-yl]amino]phenyl]-3-[(6-cyanoquinolin-4-yl)amino]benzamide?
The canonical SMILES for N-[3-[[1-(amino-methyl-oxo-λ6-sulfanylidene)azetidin-1-ium-3-yl]amino]phenyl]-3-[(6-cyanoquinolin-4-yl)amino]benzamide is CS(N)(=O)=[N+]1CC(Nc2cccc(NC(=O)c3cccc(Nc4ccnc5ccc(C#N)cc45)c3)c2)C1.
What is the InChIKey of N-[3-[[1-(amino-methyl-oxo-λ6-sulfanylidene)azetidin-1-ium-3-yl]amino]phenyl]-3-[(6-cyanoquinolin-4-yl)amino]benzamide?
The InChIKey is QUSORAICNLDSRS-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H25N7O2S/c1-37(29,36)34-16-23(17-34)31-21-6-3-7-22(14-21)33-27(35)19-4-2-5-20(13-19)32-26-10-11-30-25-9-8-18(15-28)12-24(25)26/h2-14,23,29,31H,16-17H2,1H3,(H2,30,32,33,35)/p+1.
What are the key properties of N-[3-[[1-(amino-methyl-oxo-λ6-sulfanylidene)azetidin-1-ium-3-yl]amino]phenyl]-3-[(6-cyanoquinolin-4-yl)amino]benzamide?
N-[3-[[1-(amino-methyl-oxo-λ6-sulfanylidene)azetidin-1-ium-3-yl]amino]phenyl]-3-[(6-cyanoquinolin-4-yl)amino]benzamide has a molecular weight of 512.62 g/mol, XLogP of 3.88, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[1-(amino-methyl-oxo-λ6-sulfanylidene)azetidin-1-ium-3-yl]amino]phenyl]-3-[(6-cyanoquinolin-4-yl)amino]benzamide is sourced from PubChem (CID 170018733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).