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

C25H23N3O3S — CID 54859397

IUPACN-[[4-[(5-ethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]-3-methoxybenzamide
SMILESCCc1ccc2oc(Cc3ccc(NC(=S)NC(=O)c4cccc(OC)c4)cc3)nc2c1
InChIInChI=1S/C25H23N3O3S/c1-3-16-9-12-22-21(13-16)27-23(31-22)14-17-7-10-19(11-8-17)26-25(32)28-24(29)18-5-4-6-20(15-18)30-2/h4-13,15H,3,14H2,1-2H3,(H2,26,28,29,32)
InChIKeyWLAOGVIFBCGTPH-UHFFFAOYSA-N
MW445.54 g/mol
LogP5.12
Rot. Bonds6

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

N-[[4-[(5-ethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]-3-methoxybenzamide (PubChem CID 54859397) 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]-3-methoxybenzamide.

Molecular Properties

Compound NameN-[[4-[(5-ethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]-3-methoxybenzamide
PubChem CID54859397
Molecular FormulaC25H23N3O3S
Molecular Weight445.54 g/mol
Exact Mass445.15
IUPAC NameN-[[4-[(5-ethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]-3-methoxybenzamide
SMILESCCc1ccc2oc(Cc3ccc(NC(=S)NC(=O)c4cccc(OC)c4)cc3)nc2c1
InChIInChI=1S/C25H23N3O3S/c1-3-16-9-12-22-21(13-16)27-23(31-22)14-17-7-10-19(11-8-17)26-25(32)28-24(29)18-5-4-6-20(15-18)30-2/h4-13,15H,3,14H2,1-2H3,(H2,26,28,29,32)
InChIKeyWLAOGVIFBCGTPH-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]-4-methoxybenzamide
CID 54859298
3-methoxy-N-[[4-[(5-propan-2-yl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]benzamide
CID 54859707
3-chloro-N-[[4-[(5,6-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]benzamide
CID 54859964
3-ethoxy-N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]benzamide
CID 135718104
N-[[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]-3-ethoxybenzamide
CID 54859331
3,6-dichloro-N-[[4-[(5-ethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide
CID 54859766
N-[3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-3-methoxybenzamide
CID 1364095
N-[[4-[(5,7-dichloro-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]-3-propoxybenzamide
CID 54859634
N-[[4-chloro-3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-phenylmethoxybenzamide
CID 17314516
4-tert-butyl-N-[4-[(5-ethyl-1,3-benzoxazol-2-yl)methyl]phenyl]benzamide
CID 54857974
N-[4-(1,3-benzoxazol-2-ylmethyl)phenyl]-3,5-dimethoxybenzamide
CID 54858624
N-[2-[(4-chlorophenyl)methyl]-1,3-benzoxazol-5-yl]-3-ethoxybenzamide
CID 1365609

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(5-ethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]-3-methoxybenzamide?
The IUPAC name of N-[[4-[(5-ethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]-3-methoxybenzamide (CID 54859397) is N-[[4-[(5-ethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]-3-methoxybenzamide.
What is the SMILES notation for N-[[4-[(5-ethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]-3-methoxybenzamide?
The canonical SMILES for N-[[4-[(5-ethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]-3-methoxybenzamide is CCc1ccc2oc(Cc3ccc(NC(=S)NC(=O)c4cccc(OC)c4)cc3)nc2c1.
What is the InChIKey of N-[[4-[(5-ethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]-3-methoxybenzamide?
The InChIKey is WLAOGVIFBCGTPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O3S/c1-3-16-9-12-22-21(13-16)27-23(31-22)14-17-7-10-19(11-8-17)26-25(32)28-24(29)18-5-4-6-20(15-18)30-2/h4-13,15H,3,14H2,1-2H3,(H2,26,28,29,32).
What are the key properties of N-[[4-[(5-ethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]-3-methoxybenzamide?
N-[[4-[(5-ethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]-3-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]-3-methoxybenzamide is sourced from PubChem (CID 54859397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).