2-(1-adamantyl)-N-[[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]acetamide

C27H29N3O2S — CID 5197012

IUPAC2-(1-adamantyl)-N-[[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]acetamide
SMILESCc1ccc(-c2nc3ccccc3o2)cc1NC(=S)NC(=O)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C27H29N3O2S/c1-16-6-7-20(25-28-21-4-2-3-5-23(21)32-25)11-22(16)29-26(33)30-24(31)15-27-12-17-8-18(13-27)10-19(9-17)14-27/h2-7,11,17-19H,8-10,12-15H2,1H3,(H2,29,30,31,33)
InChIKeySUGWPCUGGMXEOH-UHFFFAOYSA-N
MW459.62 g/mol
LogP6.22
Rot. Bonds4

About 2-(1-adamantyl)-N-[[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]acetamide

2-(1-adamantyl)-N-[[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]acetamide (PubChem CID 5197012) has the molecular formula C27H29N3O2S and a molecular weight of 459.62 g/mol. Its IUPAC name is 2-(1-adamantyl)-N-[[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]acetamide.

Molecular Properties

Compound Name2-(1-adamantyl)-N-[[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]acetamide
PubChem CID5197012
Molecular FormulaC27H29N3O2S
Molecular Weight459.62 g/mol
Exact Mass459.20
IUPAC Name2-(1-adamantyl)-N-[[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]acetamide
SMILESCc1ccc(-c2nc3ccccc3o2)cc1NC(=S)NC(=O)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C27H29N3O2S/c1-16-6-7-20(25-28-21-4-2-3-5-23(21)32-25)11-22(16)29-26(33)30-24(31)15-27-12-17-8-18(13-27)10-19(9-17)14-27/h2-7,11,17-19H,8-10,12-15H2,1H3,(H2,29,30,31,33)
InChIKeySUGWPCUGGMXEOH-UHFFFAOYSA-N
XLogP6.22
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.62
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(1-adamantyl)-N-[[2-chloro-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]acetamide
CID 3996766
2-(1-adamantyl)-N-[[5-(1H-benzimidazol-2-yl)-2-methylphenyl]carbamothioyl]acetamide
CID 3905152
2-(1-adamantyl)-N-[(2-hydroxyphenyl)carbamothioyl]acetamide
CID 3649534
N-[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]-2,2-dimethylpropanamide
CID 23102429
2-(1-adamantyl)-N-[2-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]acetamide
CID 3983902
2-(1-adamantyl)-N-[2-(4-phenylphenyl)-1,3-benzoxazol-5-yl]acetamide
CID 3988502
2-(1-adamantyl)-N-[5-(1H-benzimidazol-2-yl)-2-methylphenyl]acetamide
CID 3916771
N-[[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]benzamide
CID 17092510
N-[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]-2-(2-methylphenoxy)acetamide
CID 1372017
N-[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]-2-methyl-2-phenoxypropanamide
CID 30307943
4-methyl-N-[[2-methyl-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
CID 1496908
1-[[2-(1-adamantyl)acetyl]amino]-3-(2-methylphenyl)thiourea
CID 8017325

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-N-[[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]acetamide?
The IUPAC name of 2-(1-adamantyl)-N-[[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]acetamide (CID 5197012) is 2-(1-adamantyl)-N-[[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]acetamide.
What is the SMILES notation for 2-(1-adamantyl)-N-[[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]acetamide?
The canonical SMILES for 2-(1-adamantyl)-N-[[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]acetamide is Cc1ccc(-c2nc3ccccc3o2)cc1NC(=S)NC(=O)CC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-(1-adamantyl)-N-[[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]acetamide?
The InChIKey is SUGWPCUGGMXEOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O2S/c1-16-6-7-20(25-28-21-4-2-3-5-23(21)32-25)11-22(16)29-26(33)30-24(31)15-27-12-17-8-18(13-27)10-19(9-17)14-27/h2-7,11,17-19H,8-10,12-15H2,1H3,(H2,29,30,31,33).
What are the key properties of 2-(1-adamantyl)-N-[[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]acetamide?
2-(1-adamantyl)-N-[[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]acetamide has a molecular weight of 459.62 g/mol, XLogP of 6.22, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-N-[[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]acetamide is sourced from PubChem (CID 5197012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).