4-chloro-N-[[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]benzamide

C24H20ClN3O2S — CID 54859406

IUPAC4-chloro-N-[[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]benzamide
SMILESCc1cc(C)c2oc(Cc3ccc(NC(=S)NC(=O)c4ccc(Cl)cc4)cc3)nc2c1
InChIInChI=1S/C24H20ClN3O2S/c1-14-11-15(2)22-20(12-14)27-21(30-22)13-16-3-9-19(10-4-16)26-24(31)28-23(29)17-5-7-18(25)8-6-17/h3-12H,13H2,1-2H3,(H2,26,28,29,31)
InChIKeyIKJKFYYHNPOZPG-UHFFFAOYSA-N
MW449.96 g/mol
LogP5.82
Rot. Bonds4

About 4-chloro-N-[[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]benzamide

4-chloro-N-[[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]benzamide (PubChem CID 54859406) has the molecular formula C24H20ClN3O2S and a molecular weight of 449.96 g/mol. Its IUPAC name is 4-chloro-N-[[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]benzamide
PubChem CID54859406
Molecular FormulaC24H20ClN3O2S
Molecular Weight449.96 g/mol
Exact Mass449.10
IUPAC Name4-chloro-N-[[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]benzamide
SMILESCc1cc(C)c2oc(Cc3ccc(NC(=S)NC(=O)c4ccc(Cl)cc4)cc3)nc2c1
InChIInChI=1S/C24H20ClN3O2S/c1-14-11-15(2)22-20(12-14)27-21(30-22)13-16-3-9-19(10-4-16)26-24(31)28-23(29)17-5-7-18(25)8-6-17/h3-12H,13H2,1-2H3,(H2,26,28,29,31)
InChIKeyIKJKFYYHNPOZPG-UHFFFAOYSA-N
XLogP5.82
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.96
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]-3-methylbenzamide
CID 54859479
4-chloro-N-[[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
CID 2270625
N-[[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]thiophene-2-carboxamide
CID 54859309
N-[[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]-3-ethoxybenzamide
CID 54859331
N-[[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]pentanamide
CID 54859496
2-(2,4-dichloro-6-methylphenoxy)-N-[[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]acetamide
CID 54859403
2-(2-bromo-4,6-dimethylphenoxy)-N-[[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]acetamide
CID 54859402
4-tert-butyl-N-[[4-[(5,6-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]benzamide
CID 54859980
N-[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]pentanamide
CID 54857862
3-chloro-N-[[4-[(5,6-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]benzamide
CID 54859964
N-[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]-2-phenylacetamide
CID 54858483
2-(4-chlorophenyl)-N-[[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]acetamide
CID 135717999

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]benzamide?
The IUPAC name of 4-chloro-N-[[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]benzamide (CID 54859406) is 4-chloro-N-[[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 4-chloro-N-[[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]benzamide?
The canonical SMILES for 4-chloro-N-[[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]benzamide is Cc1cc(C)c2oc(Cc3ccc(NC(=S)NC(=O)c4ccc(Cl)cc4)cc3)nc2c1.
What is the InChIKey of 4-chloro-N-[[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]benzamide?
The InChIKey is IKJKFYYHNPOZPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN3O2S/c1-14-11-15(2)22-20(12-14)27-21(30-22)13-16-3-9-19(10-4-16)26-24(31)28-23(29)17-5-7-18(25)8-6-17/h3-12H,13H2,1-2H3,(H2,26,28,29,31).
What are the key properties of 4-chloro-N-[[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]benzamide?
4-chloro-N-[[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]benzamide has a molecular weight of 449.96 g/mol, XLogP of 5.82, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 54859406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).