N-[[5-(1,3-benzoxazol-2-yl)-2-chlorophenyl]carbamothioyl]-4-propan-2-yloxybenzamide

C24H20ClN3O3S — CID 2284029

IUPACN-[[5-(1,3-benzoxazol-2-yl)-2-chlorophenyl]carbamothioyl]-4-propan-2-yloxybenzamide
SMILESCC(C)Oc1ccc(C(=O)NC(=S)Nc2cc(-c3nc4ccccc4o3)ccc2Cl)cc1
InChIInChI=1S/C24H20ClN3O3S/c1-14(2)30-17-10-7-15(8-11-17)22(29)28-24(32)27-20-13-16(9-12-18(20)25)23-26-19-5-3-4-6-21(19)31-23/h3-14H,1-2H3,(H2,27,28,29,32)
InChIKeyPAZYYIHQRSZWIH-UHFFFAOYSA-N
MW465.96 g/mol
LogP6.06
Rot. Bonds5

About N-[[5-(1,3-benzoxazol-2-yl)-2-chlorophenyl]carbamothioyl]-4-propan-2-yloxybenzamide

N-[[5-(1,3-benzoxazol-2-yl)-2-chlorophenyl]carbamothioyl]-4-propan-2-yloxybenzamide (PubChem CID 2284029) has the molecular formula C24H20ClN3O3S and a molecular weight of 465.96 g/mol. Its IUPAC name is N-[[5-(1,3-benzoxazol-2-yl)-2-chlorophenyl]carbamothioyl]-4-propan-2-yloxybenzamide.

Molecular Properties

Compound NameN-[[5-(1,3-benzoxazol-2-yl)-2-chlorophenyl]carbamothioyl]-4-propan-2-yloxybenzamide
PubChem CID2284029
Molecular FormulaC24H20ClN3O3S
Molecular Weight465.96 g/mol
Exact Mass465.09
IUPAC NameN-[[5-(1,3-benzoxazol-2-yl)-2-chlorophenyl]carbamothioyl]-4-propan-2-yloxybenzamide
SMILESCC(C)Oc1ccc(C(=O)NC(=S)Nc2cc(-c3nc4ccccc4o3)ccc2Cl)cc1
InChIInChI=1S/C24H20ClN3O3S/c1-14(2)30-17-10-7-15(8-11-17)22(29)28-24(32)27-20-13-16(9-12-18(20)25)23-26-19-5-3-4-6-21(19)31-23/h3-14H,1-2H3,(H2,27,28,29,32)
InChIKeyPAZYYIHQRSZWIH-UHFFFAOYSA-N
XLogP6.06
TPSA76.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.96
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[[5-(1,3-benzoxazol-2-yl)-2-chlorophenyl]carbamothioyl]-4-propan-2-yloxybenzamide 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-[[5-(5-butan-2-yl-1,3-benzoxazol-2-yl)-2-chlorophenyl]carbamothioyl]-4-propan-2-yloxybenzamide
CID 5029933
N-[5-(1,3-benzoxazol-2-yl)-2-chlorophenyl]-3-propan-2-yloxybenzamide
CID 3125092
N-[[5-(5-butan-2-yl-1,3-benzoxazol-2-yl)-2-chlorophenyl]carbamothioyl]-4-methoxybenzamide
CID 4033001
N-[(2-phenyl-1,3-benzoxazol-6-yl)carbamothioyl]-4-propan-2-yloxybenzamide
CID 71677296
N-[[5-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]-2-chlorophenyl]carbamothioyl]-4-propoxybenzamide
CID 6590163
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-bromo-3-methoxynaphthalene-2-carboxamide
CID 17315368
N-[[5-(1,3-benzoxazol-2-yl)-2-methoxyphenyl]carbamothioyl]-3-methoxybenzamide
CID 2481063
N-[5-(1,3-benzoxazol-2-yl)-2-chlorophenyl]-2-(4-methoxyphenoxy)acetamide
CID 1160093
N-[2-chloro-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-3-propan-2-yloxybenzamide
CID 23792127
N-[5-(1,3-benzoxazol-2-yl)-2-methoxyphenyl]-4-[(1R)-1-phenylethoxy]benzamide
CID 168787253
N-[5-(1,3-benzoxazol-2-yl)-2-methoxyphenyl]-4-methoxybenzamide
CID 3161340

Frequently Asked Questions

What is the IUPAC name of N-[[5-(1,3-benzoxazol-2-yl)-2-chlorophenyl]carbamothioyl]-4-propan-2-yloxybenzamide?
The IUPAC name of N-[[5-(1,3-benzoxazol-2-yl)-2-chlorophenyl]carbamothioyl]-4-propan-2-yloxybenzamide (CID 2284029) is N-[[5-(1,3-benzoxazol-2-yl)-2-chlorophenyl]carbamothioyl]-4-propan-2-yloxybenzamide.
What is the SMILES notation for N-[[5-(1,3-benzoxazol-2-yl)-2-chlorophenyl]carbamothioyl]-4-propan-2-yloxybenzamide?
The canonical SMILES for N-[[5-(1,3-benzoxazol-2-yl)-2-chlorophenyl]carbamothioyl]-4-propan-2-yloxybenzamide is CC(C)Oc1ccc(C(=O)NC(=S)Nc2cc(-c3nc4ccccc4o3)ccc2Cl)cc1.
What is the InChIKey of N-[[5-(1,3-benzoxazol-2-yl)-2-chlorophenyl]carbamothioyl]-4-propan-2-yloxybenzamide?
The InChIKey is PAZYYIHQRSZWIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN3O3S/c1-14(2)30-17-10-7-15(8-11-17)22(29)28-24(32)27-20-13-16(9-12-18(20)25)23-26-19-5-3-4-6-21(19)31-23/h3-14H,1-2H3,(H2,27,28,29,32).
What are the key properties of N-[[5-(1,3-benzoxazol-2-yl)-2-chlorophenyl]carbamothioyl]-4-propan-2-yloxybenzamide?
N-[[5-(1,3-benzoxazol-2-yl)-2-chlorophenyl]carbamothioyl]-4-propan-2-yloxybenzamide has a molecular weight of 465.96 g/mol, XLogP of 6.06, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(1,3-benzoxazol-2-yl)-2-chlorophenyl]carbamothioyl]-4-propan-2-yloxybenzamide is sourced from PubChem (CID 2284029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).