N-hydroxy-4-[(14-methyl-15-oxo-13-sulfanylidene-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-9-yl)methyl]benzamide

C22H20N4O3S — CID 130238385

IUPACN-hydroxy-4-[(14-methyl-15-oxo-13-sulfanylidene-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-9-yl)methyl]benzamide
SMILESCN1C(=O)C2CN(Cc3c2c2ccccc2n3Cc2ccc(C(=O)NO)cc2)C1=S
InChIInChI=1S/C22H20N4O3S/c1-24-21(28)16-11-25(22(24)30)12-18-19(16)15-4-2-3-5-17(15)26(18)10-13-6-8-14(9-7-13)20(27)23-29/h2-9,16,29H,10-12H2,1H3,(H,23,27)
InChIKeyNHGBNOAKUYIIHC-UHFFFAOYSA-N
MW420.49 g/mol
LogP2.46
Rot. Bonds3

About N-hydroxy-4-[(14-methyl-15-oxo-13-sulfanylidene-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-9-yl)methyl]benzamide

N-hydroxy-4-[(14-methyl-15-oxo-13-sulfanylidene-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-9-yl)methyl]benzamide (PubChem CID 130238385) has the molecular formula C22H20N4O3S and a molecular weight of 420.49 g/mol. Its IUPAC name is N-hydroxy-4-[(14-methyl-15-oxo-13-sulfanylidene-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-9-yl)methyl]benzamide.

Molecular Properties

Compound NameN-hydroxy-4-[(14-methyl-15-oxo-13-sulfanylidene-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-9-yl)methyl]benzamide
PubChem CID130238385
Molecular FormulaC22H20N4O3S
Molecular Weight420.49 g/mol
Exact Mass420.13
IUPAC NameN-hydroxy-4-[(14-methyl-15-oxo-13-sulfanylidene-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-9-yl)methyl]benzamide
SMILESCN1C(=O)C2CN(Cc3c2c2ccccc2n3Cc2ccc(C(=O)NO)cc2)C1=S
InChIInChI=1S/C22H20N4O3S/c1-24-21(28)16-11-25(22(24)30)12-18-19(16)15-4-2-3-5-17(15)26(18)10-13-6-8-14(9-7-13)20(27)23-29/h2-9,16,29H,10-12H2,1H3,(H,23,27)
InChIKeyNHGBNOAKUYIIHC-UHFFFAOYSA-N
XLogP2.46
TPSA77.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze N-hydroxy-4-[(14-methyl-15-oxo-13-sulfanylidene-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-9-yl)methyl]benzamide with MolForge

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Related Compounds

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4-[(2-benzyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)methyl]-N-hydroxybenzamide
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N-hydroxy-4-[(14-methyl-13-oxo-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-9-yl)methyl]benzamide
CID 118884590
N-hydroxy-4-[(14-methyl-15-oxo-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-9-yl)methyl]benzamide
CID 118884591
N-hydroxy-4-[(14-methyl-13-oxo-15-sulfanylidene-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-9-yl)methyl]benzamide
CID 118884676
N-hydroxy-4-[[(1S)-14-methyl-13,15-dioxo-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-9-yl]methyl]benzamide
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Frequently Asked Questions

What is the IUPAC name of N-hydroxy-4-[(14-methyl-15-oxo-13-sulfanylidene-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-9-yl)methyl]benzamide?
The IUPAC name of N-hydroxy-4-[(14-methyl-15-oxo-13-sulfanylidene-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-9-yl)methyl]benzamide (CID 130238385) is N-hydroxy-4-[(14-methyl-15-oxo-13-sulfanylidene-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-9-yl)methyl]benzamide.
What is the SMILES notation for N-hydroxy-4-[(14-methyl-15-oxo-13-sulfanylidene-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-9-yl)methyl]benzamide?
The canonical SMILES for N-hydroxy-4-[(14-methyl-15-oxo-13-sulfanylidene-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-9-yl)methyl]benzamide is CN1C(=O)C2CN(Cc3c2c2ccccc2n3Cc2ccc(C(=O)NO)cc2)C1=S.
What is the InChIKey of N-hydroxy-4-[(14-methyl-15-oxo-13-sulfanylidene-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-9-yl)methyl]benzamide?
The InChIKey is NHGBNOAKUYIIHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O3S/c1-24-21(28)16-11-25(22(24)30)12-18-19(16)15-4-2-3-5-17(15)26(18)10-13-6-8-14(9-7-13)20(27)23-29/h2-9,16,29H,10-12H2,1H3,(H,23,27).
What are the key properties of N-hydroxy-4-[(14-methyl-15-oxo-13-sulfanylidene-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-9-yl)methyl]benzamide?
N-hydroxy-4-[(14-methyl-15-oxo-13-sulfanylidene-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-9-yl)methyl]benzamide has a molecular weight of 420.49 g/mol, XLogP of 2.46, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-4-[(14-methyl-15-oxo-13-sulfanylidene-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-9-yl)methyl]benzamide is sourced from PubChem (CID 130238385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).