10-[[4-(hydroxycarbamoyl)phenyl]methyl]-N-(5-methyl-2-pyridinyl)phenothiazine-2-carboxamide

C27H22N4O3S — CID 164613147

IUPAC10-[[4-(hydroxycarbamoyl)phenyl]methyl]-N-(5-methyl-2-pyridinyl)phenothiazine-2-carboxamide
SMILESCc1ccc(NC(=O)c2ccc3c(c2)N(Cc2ccc(C(=O)NO)cc2)c2ccccc2S3)nc1
InChIInChI=1S/C27H22N4O3S/c1-17-6-13-25(28-15-17)29-26(32)20-11-12-24-22(14-20)31(21-4-2-3-5-23(21)35-24)16-18-7-9-19(10-8-18)27(33)30-34/h2-15,34H,16H2,1H3,(H,30,33)(H,28,29,32)
InChIKeyZDGSWCNMNJYQEI-UHFFFAOYSA-N
MW482.57 g/mol
LogP5.56
Rot. Bonds5

About 10-[[4-(hydroxycarbamoyl)phenyl]methyl]-N-(5-methyl-2-pyridinyl)phenothiazine-2-carboxamide

10-[[4-(hydroxycarbamoyl)phenyl]methyl]-N-(5-methyl-2-pyridinyl)phenothiazine-2-carboxamide (PubChem CID 164613147) has the molecular formula C27H22N4O3S and a molecular weight of 482.57 g/mol. Its IUPAC name is 10-[[4-(hydroxycarbamoyl)phenyl]methyl]-N-(5-methyl-2-pyridinyl)phenothiazine-2-carboxamide.

Molecular Properties

Compound Name10-[[4-(hydroxycarbamoyl)phenyl]methyl]-N-(5-methyl-2-pyridinyl)phenothiazine-2-carboxamide
PubChem CID164613147
Molecular FormulaC27H22N4O3S
Molecular Weight482.57 g/mol
Exact Mass482.14
IUPAC Name10-[[4-(hydroxycarbamoyl)phenyl]methyl]-N-(5-methyl-2-pyridinyl)phenothiazine-2-carboxamide
SMILESCc1ccc(NC(=O)c2ccc3c(c2)N(Cc2ccc(C(=O)NO)cc2)c2ccccc2S3)nc1
InChIInChI=1S/C27H22N4O3S/c1-17-6-13-25(28-15-17)29-26(32)20-11-12-24-22(14-20)31(21-4-2-3-5-23(21)35-24)16-18-7-9-19(10-8-18)27(33)30-34/h2-15,34H,16H2,1H3,(H,30,33)(H,28,29,32)
InChIKeyZDGSWCNMNJYQEI-UHFFFAOYSA-N
XLogP5.56
TPSA94.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.57
LogP ≤ 55.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 10-[[4-(hydroxycarbamoyl)phenyl]methyl]-N-(5-methyl-2-pyridinyl)phenothiazine-2-carboxamide?
The IUPAC name of 10-[[4-(hydroxycarbamoyl)phenyl]methyl]-N-(5-methyl-2-pyridinyl)phenothiazine-2-carboxamide (CID 164613147) is 10-[[4-(hydroxycarbamoyl)phenyl]methyl]-N-(5-methyl-2-pyridinyl)phenothiazine-2-carboxamide.
What is the SMILES notation for 10-[[4-(hydroxycarbamoyl)phenyl]methyl]-N-(5-methyl-2-pyridinyl)phenothiazine-2-carboxamide?
The canonical SMILES for 10-[[4-(hydroxycarbamoyl)phenyl]methyl]-N-(5-methyl-2-pyridinyl)phenothiazine-2-carboxamide is Cc1ccc(NC(=O)c2ccc3c(c2)N(Cc2ccc(C(=O)NO)cc2)c2ccccc2S3)nc1.
What is the InChIKey of 10-[[4-(hydroxycarbamoyl)phenyl]methyl]-N-(5-methyl-2-pyridinyl)phenothiazine-2-carboxamide?
The InChIKey is ZDGSWCNMNJYQEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N4O3S/c1-17-6-13-25(28-15-17)29-26(32)20-11-12-24-22(14-20)31(21-4-2-3-5-23(21)35-24)16-18-7-9-19(10-8-18)27(33)30-34/h2-15,34H,16H2,1H3,(H,30,33)(H,28,29,32).
What are the key properties of 10-[[4-(hydroxycarbamoyl)phenyl]methyl]-N-(5-methyl-2-pyridinyl)phenothiazine-2-carboxamide?
10-[[4-(hydroxycarbamoyl)phenyl]methyl]-N-(5-methyl-2-pyridinyl)phenothiazine-2-carboxamide has a molecular weight of 482.57 g/mol, XLogP of 5.56, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[[4-(hydroxycarbamoyl)phenyl]methyl]-N-(5-methyl-2-pyridinyl)phenothiazine-2-carboxamide is sourced from PubChem (CID 164613147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).