3-methoxy-N-[[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]naphthalene-2-carboxamide

C27H21N3O3S — CID 2217577

IUPAC3-methoxy-N-[[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]naphthalene-2-carboxamide
SMILESCOc1cc2ccccc2cc1C(=O)NC(=S)Nc1ccc(-c2nc3cc(C)ccc3o2)cc1
InChIInChI=1S/C27H21N3O3S/c1-16-7-12-23-22(13-16)29-26(33-23)17-8-10-20(11-9-17)28-27(34)30-25(31)21-14-18-5-3-4-6-19(18)15-24(21)32-2/h3-15H,1-2H3,(H2,28,30,31,34)
InChIKeyQDTCJXJSLUVLGO-UHFFFAOYSA-N
MW467.55 g/mol
LogP6.09
Rot. Bonds4

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

3-methoxy-N-[[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]naphthalene-2-carboxamide (PubChem CID 2217577) has the molecular formula C27H21N3O3S and a molecular weight of 467.55 g/mol. Its IUPAC name is 3-methoxy-N-[[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]naphthalene-2-carboxamide.

Molecular Properties

Compound Name3-methoxy-N-[[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]naphthalene-2-carboxamide
PubChem CID2217577
Molecular FormulaC27H21N3O3S
Molecular Weight467.55 g/mol
Exact Mass467.13
IUPAC Name3-methoxy-N-[[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]naphthalene-2-carboxamide
SMILESCOc1cc2ccccc2cc1C(=O)NC(=S)Nc1ccc(-c2nc3cc(C)ccc3o2)cc1
InChIInChI=1S/C27H21N3O3S/c1-16-7-12-23-22(13-16)29-26(33-23)17-8-10-20(11-9-17)28-27(34)30-25(31)21-14-18-5-3-4-6-19(18)15-24(21)32-2/h3-15H,1-2H3,(H2,28,30,31,34)
InChIKeyQDTCJXJSLUVLGO-UHFFFAOYSA-N
XLogP6.09
TPSA76.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.55
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-3-methoxynaphthalene-2-carboxamide
CID 28873732
N-[[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-methoxynaphthalene-2-carboxamide
CID 43914698
3-bromo-4-methoxy-N-[[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
CID 2281382
2-methoxy-N-[[2-methyl-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
CID 22779464
2,6-dimethoxy-N-[[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
CID 1259106
2-methoxy-N-[[2-(4-propan-2-ylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide
CID 17127670
3-chloro-N-[[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
CID 2278747
2-methyl-N-[[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]propanamide
CID 17099656
N-[[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-phenylmethoxybenzamide
CID 17113600
N-[[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-methylbenzamide
CID 1048259
2-chloro-N-[[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
CID 2279735
N-[[4-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-nitrobenzamide
CID 17104372

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-[[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]naphthalene-2-carboxamide?
The IUPAC name of 3-methoxy-N-[[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]naphthalene-2-carboxamide (CID 2217577) is 3-methoxy-N-[[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]naphthalene-2-carboxamide.
What is the SMILES notation for 3-methoxy-N-[[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]naphthalene-2-carboxamide?
The canonical SMILES for 3-methoxy-N-[[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]naphthalene-2-carboxamide is COc1cc2ccccc2cc1C(=O)NC(=S)Nc1ccc(-c2nc3cc(C)ccc3o2)cc1.
What is the InChIKey of 3-methoxy-N-[[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]naphthalene-2-carboxamide?
The InChIKey is QDTCJXJSLUVLGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N3O3S/c1-16-7-12-23-22(13-16)29-26(33-23)17-8-10-20(11-9-17)28-27(34)30-25(31)21-14-18-5-3-4-6-19(18)15-24(21)32-2/h3-15H,1-2H3,(H2,28,30,31,34).
What are the key properties of 3-methoxy-N-[[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]naphthalene-2-carboxamide?
3-methoxy-N-[[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]naphthalene-2-carboxamide has a molecular weight of 467.55 g/mol, XLogP of 6.09, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-[[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]naphthalene-2-carboxamide is sourced from PubChem (CID 2217577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).