4-bromo-3-methoxy-N-[[2-methyl-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]naphthalene-2-carboxamide

C26H19BrN4O3S — CID 17316049

IUPAC4-bromo-3-methoxy-N-[[2-methyl-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]naphthalene-2-carboxamide
SMILESCOc1c(C(=O)NC(=S)Nc2cccc(-c3nc4ncccc4o3)c2C)cc2ccccc2c1Br
InChIInChI=1S/C26H19BrN4O3S/c1-14-16(25-30-23-20(34-25)11-6-12-28-23)9-5-10-19(14)29-26(35)31-24(32)18-13-15-7-3-4-8-17(15)21(27)22(18)33-2/h3-13H,1-2H3,(H2,29,31,32,35)
InChIKeyDQHGGLBKNZKUBO-UHFFFAOYSA-N
MW547.43 g/mol
LogP6.25
Rot. Bonds4

About 4-bromo-3-methoxy-N-[[2-methyl-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]naphthalene-2-carboxamide

4-bromo-3-methoxy-N-[[2-methyl-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]naphthalene-2-carboxamide (PubChem CID 17316049) has the molecular formula C26H19BrN4O3S and a molecular weight of 547.43 g/mol. Its IUPAC name is 4-bromo-3-methoxy-N-[[2-methyl-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]naphthalene-2-carboxamide.

Molecular Properties

Compound Name4-bromo-3-methoxy-N-[[2-methyl-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]naphthalene-2-carboxamide
PubChem CID17316049
Molecular FormulaC26H19BrN4O3S
Molecular Weight547.43 g/mol
Exact Mass546.04
IUPAC Name4-bromo-3-methoxy-N-[[2-methyl-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]naphthalene-2-carboxamide
SMILESCOc1c(C(=O)NC(=S)Nc2cccc(-c3nc4ncccc4o3)c2C)cc2ccccc2c1Br
InChIInChI=1S/C26H19BrN4O3S/c1-14-16(25-30-23-20(34-25)11-6-12-28-23)9-5-10-19(14)29-26(35)31-24(32)18-13-15-7-3-4-8-17(15)21(27)22(18)33-2/h3-13H,1-2H3,(H2,29,31,32,35)
InChIKeyDQHGGLBKNZKUBO-UHFFFAOYSA-N
XLogP6.25
TPSA89.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.43
LogP ≤ 56.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-N-[[2-methyl-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide
CID 1340380
N-[[2-methyl-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide
CID 1339872
2-[(4-bromo-3-methoxynaphthalene-2-carbonyl)carbamothioylamino]benzoic acid
CID 17103881
N-[[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-4-bromo-3-methoxynaphthalene-2-carboxamide
CID 137066807
N-[[5-(1,3-benzoxazol-2-yl)-2-chlorophenyl]carbamothioyl]-4-bromo-3-methoxynaphthalene-2-carboxamide
CID 17315368
3-methoxy-N-[[2-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]naphthalene-2-carboxamide
CID 1346233
5-bromo-2-methoxy-3-methyl-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]methylcarbamothioyl]benzamide
CID 17336503
4-bromo-N-[(2,5-dimethylphenyl)carbamothioyl]-3-methoxynaphthalene-2-carboxamide
CID 17103874
2-methoxy-N-[[2-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]benzamide
CID 1139533
N-[4-[(4-bromo-3-methoxynaphthalene-2-carbonyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide
CID 17317188
2-methyl-N-[2-methyl-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-2-phenoxypropanamide
CID 30308461
4-bromo-N-[[5-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3-methoxynaphthalene-2-carboxamide
CID 17315384

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-methoxy-N-[[2-methyl-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]naphthalene-2-carboxamide?
The IUPAC name of 4-bromo-3-methoxy-N-[[2-methyl-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]naphthalene-2-carboxamide (CID 17316049) is 4-bromo-3-methoxy-N-[[2-methyl-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]naphthalene-2-carboxamide.
What is the SMILES notation for 4-bromo-3-methoxy-N-[[2-methyl-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]naphthalene-2-carboxamide?
The canonical SMILES for 4-bromo-3-methoxy-N-[[2-methyl-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]naphthalene-2-carboxamide is COc1c(C(=O)NC(=S)Nc2cccc(-c3nc4ncccc4o3)c2C)cc2ccccc2c1Br.
What is the InChIKey of 4-bromo-3-methoxy-N-[[2-methyl-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]naphthalene-2-carboxamide?
The InChIKey is DQHGGLBKNZKUBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19BrN4O3S/c1-14-16(25-30-23-20(34-25)11-6-12-28-23)9-5-10-19(14)29-26(35)31-24(32)18-13-15-7-3-4-8-17(15)21(27)22(18)33-2/h3-13H,1-2H3,(H2,29,31,32,35).
What are the key properties of 4-bromo-3-methoxy-N-[[2-methyl-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]naphthalene-2-carboxamide?
4-bromo-3-methoxy-N-[[2-methyl-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]naphthalene-2-carboxamide has a molecular weight of 547.43 g/mol, XLogP of 6.25, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-methoxy-N-[[2-methyl-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]naphthalene-2-carboxamide is sourced from PubChem (CID 17316049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).