N-[[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]naphthalene-1-carboxamide

C29H25N3O2S — CID 4523636

IUPACN-[[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]naphthalene-1-carboxamide
SMILESCC(C)(C)c1ccc(-c2nc3cc(NC(=S)NC(=O)c4cccc5ccccc45)ccc3o2)cc1
InChIInChI=1S/C29H25N3O2S/c1-29(2,3)20-13-11-19(12-14-20)27-31-24-17-21(15-16-25(24)34-27)30-28(35)32-26(33)23-10-6-8-18-7-4-5-9-22(18)23/h4-17H,1-3H3,(H2,30,32,33,35)
InChIKeyFNTMANVVMFKGRG-UHFFFAOYSA-N
MW479.61 g/mol
LogP7.07
Rot. Bonds3

About N-[[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]naphthalene-1-carboxamide

N-[[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]naphthalene-1-carboxamide (PubChem CID 4523636) has the molecular formula C29H25N3O2S and a molecular weight of 479.61 g/mol. Its IUPAC name is N-[[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]naphthalene-1-carboxamide.

Molecular Properties

Compound NameN-[[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]naphthalene-1-carboxamide
PubChem CID4523636
Molecular FormulaC29H25N3O2S
Molecular Weight479.61 g/mol
Exact Mass479.17
IUPAC NameN-[[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]naphthalene-1-carboxamide
SMILESCC(C)(C)c1ccc(-c2nc3cc(NC(=S)NC(=O)c4cccc5ccccc45)ccc3o2)cc1
InChIInChI=1S/C29H25N3O2S/c1-29(2,3)20-13-11-19(12-14-20)27-31-24-17-21(15-16-25(24)34-27)30-28(35)32-26(33)23-10-6-8-18-7-4-5-9-22(18)23/h4-17H,1-3H3,(H2,30,32,33,35)
InChIKeyFNTMANVVMFKGRG-UHFFFAOYSA-N
XLogP7.07
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.61
LogP ≤ 57.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]naphthalene-1-carboxamide 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-[[2-(3-chloro-4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]naphthalene-1-carboxamide
CID 2175786
N-[[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-chloro-5-iodobenzamide
CID 3291684
N-[2-(4-ethylphenyl)-1,3-benzoxazol-5-yl]naphthalene-1-carboxamide
CID 2840256
N-[[4-(5-ethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]naphthalene-1-carboxamide
CID 135718020
2-bromo-N-[[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide
CID 21209235
2,2-dimethyl-N-[(2-phenyl-1,3-benzoxazol-5-yl)carbamothioyl]propanamide
CID 17099835
N-[(3-benzo[e][1,3]benzoxazol-2-ylphenyl)carbamothioyl]naphthalene-1-carboxamide
CID 5038968
N-[[2-[4-(diethylamino)phenyl]-1,3-benzoxazol-5-yl]carbamothioyl]-2-fluorobenzamide
CID 23095673
5-chloro-N-[[4-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide
CID 4666870
N-[[2-(4-bromo-3-methylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methoxy-3-methylbenzamide
CID 5229611
2-methoxy-N-[[2-(4-propan-2-ylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide
CID 17127670
2-chloro-N-[[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
CID 2278958

Frequently Asked Questions

What is the IUPAC name of N-[[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]naphthalene-1-carboxamide?
The IUPAC name of N-[[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]naphthalene-1-carboxamide (CID 4523636) is N-[[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]naphthalene-1-carboxamide.
What is the SMILES notation for N-[[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]naphthalene-1-carboxamide?
The canonical SMILES for N-[[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]naphthalene-1-carboxamide is CC(C)(C)c1ccc(-c2nc3cc(NC(=S)NC(=O)c4cccc5ccccc45)ccc3o2)cc1.
What is the InChIKey of N-[[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]naphthalene-1-carboxamide?
The InChIKey is FNTMANVVMFKGRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N3O2S/c1-29(2,3)20-13-11-19(12-14-20)27-31-24-17-21(15-16-25(24)34-27)30-28(35)32-26(33)23-10-6-8-18-7-4-5-9-22(18)23/h4-17H,1-3H3,(H2,30,32,33,35).
What are the key properties of N-[[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]naphthalene-1-carboxamide?
N-[[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]naphthalene-1-carboxamide has a molecular weight of 479.61 g/mol, XLogP of 7.07, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]naphthalene-1-carboxamide is sourced from PubChem (CID 4523636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).