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

C22H25N3O2S — CID 54859496

IUPACN-[[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]pentanamide
SMILESCCCCC(=O)NC(=S)Nc1ccc(Cc2nc3cc(C)cc(C)c3o2)cc1
InChIInChI=1S/C22H25N3O2S/c1-4-5-6-19(26)25-22(28)23-17-9-7-16(8-10-17)13-20-24-18-12-14(2)11-15(3)21(18)27-20/h7-12H,4-6,13H2,1-3H3,(H2,23,25,26,28)
InChIKeyUVYKTAIJMTWODV-UHFFFAOYSA-N
MW395.53 g/mol
LogP5.04
Rot. Bonds6

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

N-[[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]pentanamide (PubChem CID 54859496) has the molecular formula C22H25N3O2S and a molecular weight of 395.53 g/mol. Its IUPAC name is N-[[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]pentanamide.

Molecular Properties

Compound NameN-[[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]pentanamide
PubChem CID54859496
Molecular FormulaC22H25N3O2S
Molecular Weight395.53 g/mol
Exact Mass395.17
IUPAC NameN-[[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]pentanamide
SMILESCCCCC(=O)NC(=S)Nc1ccc(Cc2nc3cc(C)cc(C)c3o2)cc1
InChIInChI=1S/C22H25N3O2S/c1-4-5-6-19(26)25-22(28)23-17-9-7-16(8-10-17)13-20-24-18-12-14(2)11-15(3)21(18)27-20/h7-12H,4-6,13H2,1-3H3,(H2,23,25,26,28)
InChIKeyUVYKTAIJMTWODV-UHFFFAOYSA-N
XLogP5.04
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.53
LogP ≤ 55.04
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]pentanamide
CID 54857862
2-(2-bromo-4,6-dimethylphenoxy)-N-[[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]acetamide
CID 54859402
N-[[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]-3-methylbenzamide
CID 54859479
N-[[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]thiophene-2-carboxamide
CID 54859309
4-chloro-N-[[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]benzamide
CID 54859406
2-(2,4-dichloro-6-methylphenoxy)-N-[[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]acetamide
CID 54859403
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]-2-phenylacetamide
CID 54858483
2-(4-bromophenoxy)-N-[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]acetamide
CID 54858688
N-[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]-3-ethoxybenzamide
CID 54858052
N-[[4-[(5,7-dichloro-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]-3-methylbutanamide
CID 54859557
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 N-[[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]pentanamide?
The IUPAC name of N-[[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]pentanamide (CID 54859496) is N-[[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]pentanamide.
What is the SMILES notation for N-[[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]pentanamide?
The canonical SMILES for N-[[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]pentanamide is CCCCC(=O)NC(=S)Nc1ccc(Cc2nc3cc(C)cc(C)c3o2)cc1.
What is the InChIKey of N-[[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]pentanamide?
The InChIKey is UVYKTAIJMTWODV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2S/c1-4-5-6-19(26)25-22(28)23-17-9-7-16(8-10-17)13-20-24-18-12-14(2)11-15(3)21(18)27-20/h7-12H,4-6,13H2,1-3H3,(H2,23,25,26,28).
What are the key properties of N-[[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]pentanamide?
N-[[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]pentanamide has a molecular weight of 395.53 g/mol, XLogP of 5.04, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]pentanamide is sourced from PubChem (CID 54859496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).