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

C22H25N3O3S — CID 135838577

IUPACN-[[4-(5-ethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]hexanamide
SMILESCCCCCC(=O)NC(=S)Nc1ccc(-c2nc3cc(CC)ccc3o2)c(O)c1
InChIInChI=1S/C22H25N3O3S/c1-3-5-6-7-20(27)25-22(29)23-15-9-10-16(18(26)13-15)21-24-17-12-14(4-2)8-11-19(17)28-21/h8-13,26H,3-7H2,1-2H3,(H2,23,25,27,29)
InChIKeyGSRRCQQZXXNCRL-UHFFFAOYSA-N
MW411.53 g/mol
LogP5.16
Rot. Bonds7

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

N-[[4-(5-ethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]hexanamide (PubChem CID 135838577) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is N-[[4-(5-ethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]hexanamide.

Molecular Properties

Compound NameN-[[4-(5-ethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]hexanamide
PubChem CID135838577
Molecular FormulaC22H25N3O3S
Molecular Weight411.53 g/mol
Exact Mass411.16
IUPAC NameN-[[4-(5-ethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]hexanamide
SMILESCCCCCC(=O)NC(=S)Nc1ccc(-c2nc3cc(CC)ccc3o2)c(O)c1
InChIInChI=1S/C22H25N3O3S/c1-3-5-6-7-20(27)25-22(29)23-15-9-10-16(18(26)13-15)21-24-17-12-14(4-2)8-11-19(17)28-21/h8-13,26H,3-7H2,1-2H3,(H2,23,25,27,29)
InChIKeyGSRRCQQZXXNCRL-UHFFFAOYSA-N
XLogP5.16
TPSA87.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.53
LogP ≤ 55.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze N-[[4-(5-ethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]hexanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[4-(5-ethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]pentanamide
CID 137156665
N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]propanamide
CID 137156685
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]-4-propan-2-ylbenzamide
CID 135718017
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]-4-propan-2-yloxybenzamide
CID 135775773
5-(3-chlorophenyl)-N-[[4-(5-ethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]furan-2-carboxamide
CID 137118497
(E)-N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-3-phenylprop-2-enamide
CID 135718113
N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-4-iodobenzamide
CID 137066979
N-[[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]hexanamide
CID 4631032
N-[[3-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]hexanamide
CID 5173006
N-[(2-oxochromen-6-yl)carbamothioyl]hexanamide
CID 2958923

Frequently Asked Questions

What is the IUPAC name of N-[[4-(5-ethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]hexanamide?
The IUPAC name of N-[[4-(5-ethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]hexanamide (CID 135838577) is N-[[4-(5-ethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]hexanamide.
What is the SMILES notation for N-[[4-(5-ethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]hexanamide?
The canonical SMILES for N-[[4-(5-ethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]hexanamide is CCCCCC(=O)NC(=S)Nc1ccc(-c2nc3cc(CC)ccc3o2)c(O)c1.
What is the InChIKey of N-[[4-(5-ethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]hexanamide?
The InChIKey is GSRRCQQZXXNCRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3S/c1-3-5-6-7-20(27)25-22(29)23-15-9-10-16(18(26)13-15)21-24-17-12-14(4-2)8-11-19(17)28-21/h8-13,26H,3-7H2,1-2H3,(H2,23,25,27,29).
What are the key properties of N-[[4-(5-ethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]hexanamide?
N-[[4-(5-ethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]hexanamide has a molecular weight of 411.53 g/mol, XLogP of 5.16, 7 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]hexanamide is sourced from PubChem (CID 135838577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).