N-[(Z)-N'-(4,6-dimethylquinazolin-2-yl)carbamimidoyl]phenothiazine-10-carboxamide

C24H20N6OS — CID 137296928

IUPACN-[(Z)-N'-(4,6-dimethylquinazolin-2-yl)carbamimidoyl]phenothiazine-10-carboxamide
SMILESCc1ccc2nc(/N=C(/N)NC(=O)N3c4ccccc4Sc4ccccc43)nc(C)c2c1
InChIInChI=1S/C24H20N6OS/c1-14-11-12-17-16(13-14)15(2)26-23(27-17)28-22(25)29-24(31)30-18-7-3-5-9-20(18)32-21-10-6-4-8-19(21)30/h3-13H,1-2H3,(H3,25,26,27,28,29,31)
InChIKeyHWWYFDPOCUXWPV-UHFFFAOYSA-N
MW440.53 g/mol
LogP5.21
Rot. Bonds1

About N-[(Z)-N'-(4,6-dimethylquinazolin-2-yl)carbamimidoyl]phenothiazine-10-carboxamide

N-[(Z)-N'-(4,6-dimethylquinazolin-2-yl)carbamimidoyl]phenothiazine-10-carboxamide (PubChem CID 137296928) has the molecular formula C24H20N6OS and a molecular weight of 440.53 g/mol. Its IUPAC name is N-[(Z)-N'-(4,6-dimethylquinazolin-2-yl)carbamimidoyl]phenothiazine-10-carboxamide.

Molecular Properties

Compound NameN-[(Z)-N'-(4,6-dimethylquinazolin-2-yl)carbamimidoyl]phenothiazine-10-carboxamide
PubChem CID137296928
Molecular FormulaC24H20N6OS
Molecular Weight440.53 g/mol
Exact Mass440.14
IUPAC NameN-[(Z)-N'-(4,6-dimethylquinazolin-2-yl)carbamimidoyl]phenothiazine-10-carboxamide
SMILESCc1ccc2nc(/N=C(/N)NC(=O)N3c4ccccc4Sc4ccccc43)nc(C)c2c1
InChIInChI=1S/C24H20N6OS/c1-14-11-12-17-16(13-14)15(2)26-23(27-17)28-22(25)29-24(31)30-18-7-3-5-9-20(18)32-21-10-6-4-8-19(21)30/h3-13H,1-2H3,(H3,25,26,27,28,29,31)
InChIKeyHWWYFDPOCUXWPV-UHFFFAOYSA-N
XLogP5.21
TPSA96.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.53
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-N'-(4,6-dimethylquinazolin-2-yl)carbamimidoyl]phenothiazine-10-carboxamide?
The IUPAC name of N-[(Z)-N'-(4,6-dimethylquinazolin-2-yl)carbamimidoyl]phenothiazine-10-carboxamide (CID 137296928) is N-[(Z)-N'-(4,6-dimethylquinazolin-2-yl)carbamimidoyl]phenothiazine-10-carboxamide.
What is the SMILES notation for N-[(Z)-N'-(4,6-dimethylquinazolin-2-yl)carbamimidoyl]phenothiazine-10-carboxamide?
The canonical SMILES for N-[(Z)-N'-(4,6-dimethylquinazolin-2-yl)carbamimidoyl]phenothiazine-10-carboxamide is Cc1ccc2nc(/N=C(/N)NC(=O)N3c4ccccc4Sc4ccccc43)nc(C)c2c1.
What is the InChIKey of N-[(Z)-N'-(4,6-dimethylquinazolin-2-yl)carbamimidoyl]phenothiazine-10-carboxamide?
The InChIKey is HWWYFDPOCUXWPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N6OS/c1-14-11-12-17-16(13-14)15(2)26-23(27-17)28-22(25)29-24(31)30-18-7-3-5-9-20(18)32-21-10-6-4-8-19(21)30/h3-13H,1-2H3,(H3,25,26,27,28,29,31).
What are the key properties of N-[(Z)-N'-(4,6-dimethylquinazolin-2-yl)carbamimidoyl]phenothiazine-10-carboxamide?
N-[(Z)-N'-(4,6-dimethylquinazolin-2-yl)carbamimidoyl]phenothiazine-10-carboxamide has a molecular weight of 440.53 g/mol, XLogP of 5.21, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-N'-(4,6-dimethylquinazolin-2-yl)carbamimidoyl]phenothiazine-10-carboxamide is sourced from PubChem (CID 137296928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).