N-[[4-[(5-ethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]-4-methoxybenzamide

C25H23N3O3S — CID 54859298

IUPACN-[[4-[(5-ethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]-4-methoxybenzamide
SMILESCCc1ccc2oc(Cc3ccc(NC(=S)NC(=O)c4ccc(OC)cc4)cc3)nc2c1
InChIInChI=1S/C25H23N3O3S/c1-3-16-6-13-22-21(14-16)27-23(31-22)15-17-4-9-19(10-5-17)26-25(32)28-24(29)18-7-11-20(30-2)12-8-18/h4-14H,3,15H2,1-2H3,(H2,26,28,29,32)
InChIKeyGPHSPBFYPDYOTG-UHFFFAOYSA-N
MW445.54 g/mol
LogP5.12
Rot. Bonds6

About N-[[4-[(5-ethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]-4-methoxybenzamide

N-[[4-[(5-ethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]-4-methoxybenzamide (PubChem CID 54859298) has the molecular formula C25H23N3O3S and a molecular weight of 445.54 g/mol. Its IUPAC name is N-[[4-[(5-ethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[[4-[(5-ethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]-4-methoxybenzamide
PubChem CID54859298
Molecular FormulaC25H23N3O3S
Molecular Weight445.54 g/mol
Exact Mass445.15
IUPAC NameN-[[4-[(5-ethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]-4-methoxybenzamide
SMILESCCc1ccc2oc(Cc3ccc(NC(=S)NC(=O)c4ccc(OC)cc4)cc3)nc2c1
InChIInChI=1S/C25H23N3O3S/c1-3-16-6-13-22-21(14-16)27-23(31-22)15-17-4-9-19(10-5-17)26-25(32)28-24(29)18-7-11-20(30-2)12-8-18/h4-14H,3,15H2,1-2H3,(H2,26,28,29,32)
InChIKeyGPHSPBFYPDYOTG-UHFFFAOYSA-N
XLogP5.12
TPSA76.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.54
LogP ≤ 55.12
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-ethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]-3-methoxybenzamide
CID 54859397
4-tert-butyl-N-[4-[(5-ethyl-1,3-benzoxazol-2-yl)methyl]phenyl]benzamide
CID 54857974
3-methoxy-N-[[4-[(5-propan-2-yl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]benzamide
CID 54859707
4-tert-butyl-N-[[4-[(5,6-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]benzamide
CID 54859980
3,6-dichloro-N-[[4-[(5-ethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide
CID 54859766
4-ethyl-N-[4-[(5-methyl-1,3-benzoxazol-2-yl)methyl]phenyl]benzamide
CID 54857949
N-[[4-(5-ethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-4-propan-2-yloxybenzamide
CID 135775773
N-[4-[(5-ethyl-1,3-benzoxazol-2-yl)methyl]phenyl]-2-(4-methylphenoxy)acetamide
CID 54858611
4-ethyl-N-[4-[(5-propan-2-yl-1,3-benzoxazol-2-yl)methyl]phenyl]benzamide
CID 54857952
3-chloro-4-ethoxy-N-[4-[(5-ethyl-1,3-benzoxazol-2-yl)methyl]phenyl]benzamide
CID 54858294
N-[4-(1,3-benzoxazol-2-ylmethyl)phenyl]-4-ethylbenzamide
CID 54857948
N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-4-phenylmethoxybenzamide
CID 137118515

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(5-ethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]-4-methoxybenzamide?
The IUPAC name of N-[[4-[(5-ethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]-4-methoxybenzamide (CID 54859298) is N-[[4-[(5-ethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]-4-methoxybenzamide.
What is the SMILES notation for N-[[4-[(5-ethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]-4-methoxybenzamide?
The canonical SMILES for N-[[4-[(5-ethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]-4-methoxybenzamide is CCc1ccc2oc(Cc3ccc(NC(=S)NC(=O)c4ccc(OC)cc4)cc3)nc2c1.
What is the InChIKey of N-[[4-[(5-ethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]-4-methoxybenzamide?
The InChIKey is GPHSPBFYPDYOTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O3S/c1-3-16-6-13-22-21(14-16)27-23(31-22)15-17-4-9-19(10-5-17)26-25(32)28-24(29)18-7-11-20(30-2)12-8-18/h4-14H,3,15H2,1-2H3,(H2,26,28,29,32).
What are the key properties of N-[[4-[(5-ethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]-4-methoxybenzamide?
N-[[4-[(5-ethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]-4-methoxybenzamide has a molecular weight of 445.54 g/mol, XLogP of 5.12, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(5-ethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]-4-methoxybenzamide is sourced from PubChem (CID 54859298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).