N-[(2-phenyl-1,3-benzoxazol-6-yl)carbamothioyl]-4-propan-2-yloxybenzamide

C24H21N3O3S — CID 71677296

IUPACN-[(2-phenyl-1,3-benzoxazol-6-yl)carbamothioyl]-4-propan-2-yloxybenzamide
SMILESCC(C)Oc1ccc(C(=O)NC(=S)Nc2ccc3nc(-c4ccccc4)oc3c2)cc1
InChIInChI=1S/C24H21N3O3S/c1-15(2)29-19-11-8-16(9-12-19)22(28)27-24(31)25-18-10-13-20-21(14-18)30-23(26-20)17-6-4-3-5-7-17/h3-15H,1-2H3,(H2,25,27,28,31)
InChIKeyBZOWWKVCNZWOAY-UHFFFAOYSA-N
MW431.52 g/mol
LogP5.41
Rot. Bonds5

About N-[(2-phenyl-1,3-benzoxazol-6-yl)carbamothioyl]-4-propan-2-yloxybenzamide

N-[(2-phenyl-1,3-benzoxazol-6-yl)carbamothioyl]-4-propan-2-yloxybenzamide (PubChem CID 71677296) has the molecular formula C24H21N3O3S and a molecular weight of 431.52 g/mol. Its IUPAC name is N-[(2-phenyl-1,3-benzoxazol-6-yl)carbamothioyl]-4-propan-2-yloxybenzamide.

Molecular Properties

Compound NameN-[(2-phenyl-1,3-benzoxazol-6-yl)carbamothioyl]-4-propan-2-yloxybenzamide
PubChem CID71677296
Molecular FormulaC24H21N3O3S
Molecular Weight431.52 g/mol
Exact Mass431.13
IUPAC NameN-[(2-phenyl-1,3-benzoxazol-6-yl)carbamothioyl]-4-propan-2-yloxybenzamide
SMILESCC(C)Oc1ccc(C(=O)NC(=S)Nc2ccc3nc(-c4ccccc4)oc3c2)cc1
InChIInChI=1S/C24H21N3O3S/c1-15(2)29-19-11-8-16(9-12-19)22(28)27-24(31)25-18-10-13-20-21(14-18)30-23(26-20)17-6-4-3-5-7-17/h3-15H,1-2H3,(H2,25,27,28,31)
InChIKeyBZOWWKVCNZWOAY-UHFFFAOYSA-N
XLogP5.41
TPSA76.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.52
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-butan-2-yloxybenzamide
CID 3729194
N-[[5-(1,3-benzoxazol-2-yl)-2-chlorophenyl]carbamothioyl]-4-propan-2-yloxybenzamide
CID 2284029
N-[[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-propan-2-yloxybenzamide
CID 43913624
N-(2-phenyl-1,3-benzoxazol-5-yl)-3-propan-2-yloxybenzamide
CID 15997458
N-[[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-6-yl]carbamothioyl]-4-methylbenzamide
CID 73254672
N-[[4-(5-ethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-4-propan-2-yloxybenzamide
CID 135775773
N-[[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-propan-2-yloxybenzamide
CID 1396240
N-[(2-phenyl-1,3-benzoxazol-5-yl)carbamothioyl]-2,1,3-benzothiadiazole-5-carboxamide
CID 17274839
4-propan-2-yloxy-N-(2-pyridin-3-yl-1,3-benzoxazol-5-yl)benzamide
CID 1397151
3-chloro-N-[(2-phenyl-1,3-benzoxazol-5-yl)carbamothioyl]benzamide
CID 1496927
N-[[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide
CID 1496864
4-butan-2-yloxy-N-[[2-(2-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide
CID 4268937

Frequently Asked Questions

What is the IUPAC name of N-[(2-phenyl-1,3-benzoxazol-6-yl)carbamothioyl]-4-propan-2-yloxybenzamide?
The IUPAC name of N-[(2-phenyl-1,3-benzoxazol-6-yl)carbamothioyl]-4-propan-2-yloxybenzamide (CID 71677296) is N-[(2-phenyl-1,3-benzoxazol-6-yl)carbamothioyl]-4-propan-2-yloxybenzamide.
What is the SMILES notation for N-[(2-phenyl-1,3-benzoxazol-6-yl)carbamothioyl]-4-propan-2-yloxybenzamide?
The canonical SMILES for N-[(2-phenyl-1,3-benzoxazol-6-yl)carbamothioyl]-4-propan-2-yloxybenzamide is CC(C)Oc1ccc(C(=O)NC(=S)Nc2ccc3nc(-c4ccccc4)oc3c2)cc1.
What is the InChIKey of N-[(2-phenyl-1,3-benzoxazol-6-yl)carbamothioyl]-4-propan-2-yloxybenzamide?
The InChIKey is BZOWWKVCNZWOAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O3S/c1-15(2)29-19-11-8-16(9-12-19)22(28)27-24(31)25-18-10-13-20-21(14-18)30-23(26-20)17-6-4-3-5-7-17/h3-15H,1-2H3,(H2,25,27,28,31).
What are the key properties of N-[(2-phenyl-1,3-benzoxazol-6-yl)carbamothioyl]-4-propan-2-yloxybenzamide?
N-[(2-phenyl-1,3-benzoxazol-6-yl)carbamothioyl]-4-propan-2-yloxybenzamide has a molecular weight of 431.52 g/mol, XLogP of 5.41, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-phenyl-1,3-benzoxazol-6-yl)carbamothioyl]-4-propan-2-yloxybenzamide is sourced from PubChem (CID 71677296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).