2,6-dimethoxy-N-[(2-pyridin-4-yl-1,3-benzoxazol-5-yl)carbamothioyl]benzamide

C22H18N4O4S — CID 2202731

IUPAC2,6-dimethoxy-N-[(2-pyridin-4-yl-1,3-benzoxazol-5-yl)carbamothioyl]benzamide
SMILESCOc1cccc(OC)c1C(=O)NC(=S)Nc1ccc2oc(-c3ccncc3)nc2c1
InChIInChI=1S/C22H18N4O4S/c1-28-17-4-3-5-18(29-2)19(17)20(27)26-22(31)24-14-6-7-16-15(12-14)25-21(30-16)13-8-10-23-11-9-13/h3-12H,1-2H3,(H2,24,26,27,31)
InChIKeyRWRFLHODBKWVMN-UHFFFAOYSA-N
MW434.48 g/mol
LogP4.03
Rot. Bonds5

About 2,6-dimethoxy-N-[(2-pyridin-4-yl-1,3-benzoxazol-5-yl)carbamothioyl]benzamide

2,6-dimethoxy-N-[(2-pyridin-4-yl-1,3-benzoxazol-5-yl)carbamothioyl]benzamide (PubChem CID 2202731) has the molecular formula C22H18N4O4S and a molecular weight of 434.48 g/mol. Its IUPAC name is 2,6-dimethoxy-N-[(2-pyridin-4-yl-1,3-benzoxazol-5-yl)carbamothioyl]benzamide.

Molecular Properties

Compound Name2,6-dimethoxy-N-[(2-pyridin-4-yl-1,3-benzoxazol-5-yl)carbamothioyl]benzamide
PubChem CID2202731
Molecular FormulaC22H18N4O4S
Molecular Weight434.48 g/mol
Exact Mass434.10
IUPAC Name2,6-dimethoxy-N-[(2-pyridin-4-yl-1,3-benzoxazol-5-yl)carbamothioyl]benzamide
SMILESCOc1cccc(OC)c1C(=O)NC(=S)Nc1ccc2oc(-c3ccncc3)nc2c1
InChIInChI=1S/C22H18N4O4S/c1-28-17-4-3-5-18(29-2)19(17)20(27)26-22(31)24-14-6-7-16-15(12-14)25-21(30-16)13-8-10-23-11-9-13/h3-12H,1-2H3,(H2,24,26,27,31)
InChIKeyRWRFLHODBKWVMN-UHFFFAOYSA-N
XLogP4.03
TPSA98.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.48
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,6-dimethoxy-N-[(2-pyridin-4-yl-1,3-benzoxazol-5-yl)carbamothioyl]benzamide?
The IUPAC name of 2,6-dimethoxy-N-[(2-pyridin-4-yl-1,3-benzoxazol-5-yl)carbamothioyl]benzamide (CID 2202731) is 2,6-dimethoxy-N-[(2-pyridin-4-yl-1,3-benzoxazol-5-yl)carbamothioyl]benzamide.
What is the SMILES notation for 2,6-dimethoxy-N-[(2-pyridin-4-yl-1,3-benzoxazol-5-yl)carbamothioyl]benzamide?
The canonical SMILES for 2,6-dimethoxy-N-[(2-pyridin-4-yl-1,3-benzoxazol-5-yl)carbamothioyl]benzamide is COc1cccc(OC)c1C(=O)NC(=S)Nc1ccc2oc(-c3ccncc3)nc2c1.
What is the InChIKey of 2,6-dimethoxy-N-[(2-pyridin-4-yl-1,3-benzoxazol-5-yl)carbamothioyl]benzamide?
The InChIKey is RWRFLHODBKWVMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O4S/c1-28-17-4-3-5-18(29-2)19(17)20(27)26-22(31)24-14-6-7-16-15(12-14)25-21(30-16)13-8-10-23-11-9-13/h3-12H,1-2H3,(H2,24,26,27,31).
What are the key properties of 2,6-dimethoxy-N-[(2-pyridin-4-yl-1,3-benzoxazol-5-yl)carbamothioyl]benzamide?
2,6-dimethoxy-N-[(2-pyridin-4-yl-1,3-benzoxazol-5-yl)carbamothioyl]benzamide has a molecular weight of 434.48 g/mol, XLogP of 4.03, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethoxy-N-[(2-pyridin-4-yl-1,3-benzoxazol-5-yl)carbamothioyl]benzamide is sourced from PubChem (CID 2202731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).