N-[(3-benzo[e][1,3]benzoxazol-2-ylphenyl)carbamothioyl]-3-butoxybenzamide

C29H25N3O3S — CID 4590665

IUPACN-[(3-benzo[e][1,3]benzoxazol-2-ylphenyl)carbamothioyl]-3-butoxybenzamide
SMILESCCCCOc1cccc(C(=O)NC(=S)Nc2cccc(-c3nc4c(ccc5ccccc54)o3)c2)c1
InChIInChI=1S/C29H25N3O3S/c1-2-3-16-34-23-12-7-9-20(18-23)27(33)32-29(36)30-22-11-6-10-21(17-22)28-31-26-24-13-5-4-8-19(24)14-15-25(26)35-28/h4-15,17-18H,2-3,16H2,1H3,(H2,30,32,33,36)
InChIKeyJTOOIHICUCGCDU-UHFFFAOYSA-N
MW495.60 g/mol
LogP6.95
Rot. Bonds7

About N-[(3-benzo[e][1,3]benzoxazol-2-ylphenyl)carbamothioyl]-3-butoxybenzamide

N-[(3-benzo[e][1,3]benzoxazol-2-ylphenyl)carbamothioyl]-3-butoxybenzamide (PubChem CID 4590665) has the molecular formula C29H25N3O3S and a molecular weight of 495.60 g/mol. Its IUPAC name is N-[(3-benzo[e][1,3]benzoxazol-2-ylphenyl)carbamothioyl]-3-butoxybenzamide.

Molecular Properties

Compound NameN-[(3-benzo[e][1,3]benzoxazol-2-ylphenyl)carbamothioyl]-3-butoxybenzamide
PubChem CID4590665
Molecular FormulaC29H25N3O3S
Molecular Weight495.60 g/mol
Exact Mass495.16
IUPAC NameN-[(3-benzo[e][1,3]benzoxazol-2-ylphenyl)carbamothioyl]-3-butoxybenzamide
SMILESCCCCOc1cccc(C(=O)NC(=S)Nc2cccc(-c3nc4c(ccc5ccccc54)o3)c2)c1
InChIInChI=1S/C29H25N3O3S/c1-2-3-16-34-23-12-7-9-20(18-23)27(33)32-29(36)30-22-11-6-10-21(17-22)28-31-26-24-13-5-4-8-19(24)14-15-25(26)35-28/h4-15,17-18H,2-3,16H2,1H3,(H2,30,32,33,36)
InChIKeyJTOOIHICUCGCDU-UHFFFAOYSA-N
XLogP6.95
TPSA76.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.60
LogP ≤ 56.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-benzo[e][1,3]benzoxazol-2-ylphenyl)carbamothioyl]naphthalene-1-carboxamide
CID 5038968
N-(3-benzo[e][1,3]benzoxazol-2-ylphenyl)-4-methoxybenzamide
CID 1047424
N-[(3-benzo[e][1,3]benzoxazol-2-ylphenyl)carbamothioyl]-2-bromobenzamide
CID 4566084
N-[(3-benzo[e][1,3]benzoxazol-2-ylphenyl)carbamothioyl]-2-chloro-4-methylbenzamide
CID 3587754
N-[[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-butoxybenzamide
CID 4631303
3-[(3-butoxybenzoyl)carbamothioylamino]-N-ethylbenzamide
CID 17230964
3-ethoxy-N-[[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide
CID 1337004
N-(3-benzo[e][1,3]benzoxazol-2-ylphenyl)-2-(3-methylphenoxy)acetamide
CID 40618366
N-[(4-benzamidophenyl)carbamothioyl]-3-butoxybenzamide
CID 17235751
N-(3-benzo[e][1,3]benzoxazol-2-ylphenyl)pyridine-3-carboxamide
CID 5109367
3-butoxy-N-[[4-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17340591
N-[[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-propoxybenzamide
CID 43913326

Frequently Asked Questions

What is the IUPAC name of N-[(3-benzo[e][1,3]benzoxazol-2-ylphenyl)carbamothioyl]-3-butoxybenzamide?
The IUPAC name of N-[(3-benzo[e][1,3]benzoxazol-2-ylphenyl)carbamothioyl]-3-butoxybenzamide (CID 4590665) is N-[(3-benzo[e][1,3]benzoxazol-2-ylphenyl)carbamothioyl]-3-butoxybenzamide.
What is the SMILES notation for N-[(3-benzo[e][1,3]benzoxazol-2-ylphenyl)carbamothioyl]-3-butoxybenzamide?
The canonical SMILES for N-[(3-benzo[e][1,3]benzoxazol-2-ylphenyl)carbamothioyl]-3-butoxybenzamide is CCCCOc1cccc(C(=O)NC(=S)Nc2cccc(-c3nc4c(ccc5ccccc54)o3)c2)c1.
What is the InChIKey of N-[(3-benzo[e][1,3]benzoxazol-2-ylphenyl)carbamothioyl]-3-butoxybenzamide?
The InChIKey is JTOOIHICUCGCDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N3O3S/c1-2-3-16-34-23-12-7-9-20(18-23)27(33)32-29(36)30-22-11-6-10-21(17-22)28-31-26-24-13-5-4-8-19(24)14-15-25(26)35-28/h4-15,17-18H,2-3,16H2,1H3,(H2,30,32,33,36).
What are the key properties of N-[(3-benzo[e][1,3]benzoxazol-2-ylphenyl)carbamothioyl]-3-butoxybenzamide?
N-[(3-benzo[e][1,3]benzoxazol-2-ylphenyl)carbamothioyl]-3-butoxybenzamide has a molecular weight of 495.60 g/mol, XLogP of 6.95, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-benzo[e][1,3]benzoxazol-2-ylphenyl)carbamothioyl]-3-butoxybenzamide is sourced from PubChem (CID 4590665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).