N-[[4-(5-ethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-4-propan-2-ylbenzamide

C26H25N3O3S — CID 135718017

IUPACN-[[4-(5-ethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-4-propan-2-ylbenzamide
SMILESCCc1ccc2oc(-c3ccc(NC(=S)NC(=O)c4ccc(C(C)C)cc4)cc3O)nc2c1
InChIInChI=1S/C26H25N3O3S/c1-4-16-5-12-23-21(13-16)28-25(32-23)20-11-10-19(14-22(20)30)27-26(33)29-24(31)18-8-6-17(7-9-18)15(2)3/h5-15,30H,4H2,1-3H3,(H2,27,29,31,33)
InChIKeyXUWSXOVMISAYOL-UHFFFAOYSA-N
MW459.57 g/mol
LogP6.01
Rot. Bonds5

About N-[[4-(5-ethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-4-propan-2-ylbenzamide

N-[[4-(5-ethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-4-propan-2-ylbenzamide (PubChem CID 135718017) has the molecular formula C26H25N3O3S and a molecular weight of 459.57 g/mol. Its IUPAC name is N-[[4-(5-ethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-4-propan-2-ylbenzamide.

Molecular Properties

Compound NameN-[[4-(5-ethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-4-propan-2-ylbenzamide
PubChem CID135718017
Molecular FormulaC26H25N3O3S
Molecular Weight459.57 g/mol
Exact Mass459.16
IUPAC NameN-[[4-(5-ethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-4-propan-2-ylbenzamide
SMILESCCc1ccc2oc(-c3ccc(NC(=S)NC(=O)c4ccc(C(C)C)cc4)cc3O)nc2c1
InChIInChI=1S/C26H25N3O3S/c1-4-16-5-12-23-21(13-16)28-25(32-23)20-11-10-19(14-22(20)30)27-26(33)29-24(31)18-8-6-17(7-9-18)15(2)3/h5-15,30H,4H2,1-3H3,(H2,27,29,31,33)
InChIKeyXUWSXOVMISAYOL-UHFFFAOYSA-N
XLogP6.01
TPSA87.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.57
LogP ≤ 56.01
H-Bond Donors ≤ 53
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)-3-hydroxyphenyl]carbamothioyl]-4-propan-2-yloxybenzamide
CID 135775773
N-[[4-chloro-3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-ethylbenzamide
CID 17114066
N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-4-iodobenzamide
CID 137066979
N-[[4-(5-ethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-1-benzofuran-2-carboxamide
CID 135718019
N-[[4-(5-ethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]pentanamide
CID 137156665
N-[[4-(5-ethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]naphthalene-1-carboxamide
CID 135718020
N-[[4-(5-ethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]hexanamide
CID 135838577
5-(3-chlorophenyl)-N-[[4-(5-ethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]furan-2-carboxamide
CID 137118497
N-[[4-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]-3-hydroxyphenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide
CID 135950429
N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-4-phenylmethoxybenzamide
CID 137118515
N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]propanamide
CID 137156685
3-ethoxy-N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]benzamide
CID 135718104

Frequently Asked Questions

What is the IUPAC name of N-[[4-(5-ethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-4-propan-2-ylbenzamide?
The IUPAC name of N-[[4-(5-ethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-4-propan-2-ylbenzamide (CID 135718017) is N-[[4-(5-ethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-4-propan-2-ylbenzamide.
What is the SMILES notation for N-[[4-(5-ethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-4-propan-2-ylbenzamide?
The canonical SMILES for N-[[4-(5-ethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-4-propan-2-ylbenzamide is CCc1ccc2oc(-c3ccc(NC(=S)NC(=O)c4ccc(C(C)C)cc4)cc3O)nc2c1.
What is the InChIKey of N-[[4-(5-ethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-4-propan-2-ylbenzamide?
The InChIKey is XUWSXOVMISAYOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O3S/c1-4-16-5-12-23-21(13-16)28-25(32-23)20-11-10-19(14-22(20)30)27-26(33)29-24(31)18-8-6-17(7-9-18)15(2)3/h5-15,30H,4H2,1-3H3,(H2,27,29,31,33).
What are the key properties of N-[[4-(5-ethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-4-propan-2-ylbenzamide?
N-[[4-(5-ethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-4-propan-2-ylbenzamide has a molecular weight of 459.57 g/mol, XLogP of 6.01, 5 rotatable bonds, 3 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)-3-hydroxyphenyl]carbamothioyl]-4-propan-2-ylbenzamide is sourced from PubChem (CID 135718017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).