N-[[2-[4-(diethylamino)phenyl]-1,3-benzoxazol-5-yl]carbamothioyl]-4-phenylmethoxybenzamide

C32H30N4O3S — CID 21169614

IUPACN-[[2-[4-(diethylamino)phenyl]-1,3-benzoxazol-5-yl]carbamothioyl]-4-phenylmethoxybenzamide
SMILESCCN(CC)c1ccc(-c2nc3cc(NC(=S)NC(=O)c4ccc(OCc5ccccc5)cc4)ccc3o2)cc1
InChIInChI=1S/C32H30N4O3S/c1-3-36(4-2)26-15-10-24(11-16-26)31-34-28-20-25(14-19-29(28)39-31)33-32(40)35-30(37)23-12-17-27(18-13-23)38-21-22-8-6-5-7-9-22/h5-20H,3-4,21H2,1-2H3,(H2,33,35,37,40)
InChIKeyAMHZSEAJTBWZLP-UHFFFAOYSA-N
MW550.68 g/mol
LogP7.05
Rot. Bonds9

About N-[[2-[4-(diethylamino)phenyl]-1,3-benzoxazol-5-yl]carbamothioyl]-4-phenylmethoxybenzamide

N-[[2-[4-(diethylamino)phenyl]-1,3-benzoxazol-5-yl]carbamothioyl]-4-phenylmethoxybenzamide (PubChem CID 21169614) has the molecular formula C32H30N4O3S and a molecular weight of 550.68 g/mol. Its IUPAC name is N-[[2-[4-(diethylamino)phenyl]-1,3-benzoxazol-5-yl]carbamothioyl]-4-phenylmethoxybenzamide.

Molecular Properties

Compound NameN-[[2-[4-(diethylamino)phenyl]-1,3-benzoxazol-5-yl]carbamothioyl]-4-phenylmethoxybenzamide
PubChem CID21169614
Molecular FormulaC32H30N4O3S
Molecular Weight550.68 g/mol
Exact Mass550.20
IUPAC NameN-[[2-[4-(diethylamino)phenyl]-1,3-benzoxazol-5-yl]carbamothioyl]-4-phenylmethoxybenzamide
SMILESCCN(CC)c1ccc(-c2nc3cc(NC(=S)NC(=O)c4ccc(OCc5ccccc5)cc4)ccc3o2)cc1
InChIInChI=1S/C32H30N4O3S/c1-3-36(4-2)26-15-10-24(11-16-26)31-34-28-20-25(14-19-29(28)39-31)33-32(40)35-30(37)23-12-17-27(18-13-23)38-21-22-8-6-5-7-9-22/h5-20H,3-4,21H2,1-2H3,(H2,33,35,37,40)
InChIKeyAMHZSEAJTBWZLP-UHFFFAOYSA-N
XLogP7.05
TPSA79.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.68
LogP ≤ 57.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[[4-(diethylamino)phenyl]carbamothioyl]-4-phenylmethoxybenzamide
CID 22779945
N-[[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-phenylmethoxybenzamide
CID 17113648
N-[[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-phenylmethoxybenzamide
CID 17113508
N-[[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-methylbenzamide
CID 2279257
N-[[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-phenylmethoxybenzamide
CID 17113600
4-butoxy-N-[2-[4-(diethylamino)phenyl]-1,3-benzoxazol-5-yl]benzamide
CID 23095104
N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-4-phenylmethoxybenzamide
CID 137118515
N-[[2-[4-(diethylamino)phenyl]-1,3-benzoxazol-5-yl]carbamothioyl]-2-fluorobenzamide
CID 23095673
N-[[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-phenylmethoxybenzamide
CID 17113649
3-ethoxy-N-[[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide
CID 1337004
N-[[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-ethoxybenzamide
CID 2284222
N-[[2-[4-(diethylamino)phenyl]-1,3-benzoxazol-5-yl]carbamothioyl]butanamide
CID 22775669

Frequently Asked Questions

What is the IUPAC name of N-[[2-[4-(diethylamino)phenyl]-1,3-benzoxazol-5-yl]carbamothioyl]-4-phenylmethoxybenzamide?
The IUPAC name of N-[[2-[4-(diethylamino)phenyl]-1,3-benzoxazol-5-yl]carbamothioyl]-4-phenylmethoxybenzamide (CID 21169614) is N-[[2-[4-(diethylamino)phenyl]-1,3-benzoxazol-5-yl]carbamothioyl]-4-phenylmethoxybenzamide.
What is the SMILES notation for N-[[2-[4-(diethylamino)phenyl]-1,3-benzoxazol-5-yl]carbamothioyl]-4-phenylmethoxybenzamide?
The canonical SMILES for N-[[2-[4-(diethylamino)phenyl]-1,3-benzoxazol-5-yl]carbamothioyl]-4-phenylmethoxybenzamide is CCN(CC)c1ccc(-c2nc3cc(NC(=S)NC(=O)c4ccc(OCc5ccccc5)cc4)ccc3o2)cc1.
What is the InChIKey of N-[[2-[4-(diethylamino)phenyl]-1,3-benzoxazol-5-yl]carbamothioyl]-4-phenylmethoxybenzamide?
The InChIKey is AMHZSEAJTBWZLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N4O3S/c1-3-36(4-2)26-15-10-24(11-16-26)31-34-28-20-25(14-19-29(28)39-31)33-32(40)35-30(37)23-12-17-27(18-13-23)38-21-22-8-6-5-7-9-22/h5-20H,3-4,21H2,1-2H3,(H2,33,35,37,40).
What are the key properties of N-[[2-[4-(diethylamino)phenyl]-1,3-benzoxazol-5-yl]carbamothioyl]-4-phenylmethoxybenzamide?
N-[[2-[4-(diethylamino)phenyl]-1,3-benzoxazol-5-yl]carbamothioyl]-4-phenylmethoxybenzamide has a molecular weight of 550.68 g/mol, XLogP of 7.05, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[4-(diethylamino)phenyl]-1,3-benzoxazol-5-yl]carbamothioyl]-4-phenylmethoxybenzamide is sourced from PubChem (CID 21169614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).