N-[[2-chloro-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide

C28H26ClN5O5S — CID 21170896

About N-[[2-chloro-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide

N-[[2-chloro-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide (PubChem CID 21170896) has the molecular formula C28H26ClN5O5S and a molecular weight of 580.07 g/mol. Its IUPAC name is N-[[2-chloro-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide.

Molecular Properties

• Compound Name: N-[[2-chloro-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide
• PubChem CID: 21170896
• Molecular Formula: C28H26ClN5O5S
• Molecular Weight: 580.07 g/mol
• Exact Mass: 579.13
• IUPAC Name: N-[[2-chloro-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide
• SMILES: CC(C)c1ccc2oc(-c3ccc(Cl)c(NC(=S)NC(=O)c4cc([N+](=O)[O-])ccc4N4CCOCC4)c3)nc2c1
• InChI: InChI=1S/C28H26ClN5O5S/c1-16(2)17-4-8-25-23(13-17)30-27(39-25)18-3-6-21(29)22(14-18)31-28(40)32-26(35)20-15-19(34(36)37)5-7-24(20)33-9-11-38-12-10-33/h3-8,13-16H,9-12H2,1-2H3,(H2,31,32,35,40)
• InChIKey: HUZDKFRAUPOQDN-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 122.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.07
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[2-chloro-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide?

The IUPAC name of N-[[2-chloro-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide (CID 21170896) is N-[[2-chloro-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide.

What is the SMILES notation for N-[[2-chloro-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide?

The canonical SMILES for N-[[2-chloro-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide is CC(C)c1ccc2oc(-c3ccc(Cl)c(NC(=S)NC(=O)c4cc([N+](=O)[O-])ccc4N4CCOCC4)c3)nc2c1.

What is the InChIKey of N-[[2-chloro-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide?

The InChIKey is HUZDKFRAUPOQDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClN5O5S/c1-16(2)17-4-8-25-23(13-17)30-27(39-25)18-3-6-21(29)22(14-18)31-28(40)32-26(35)20-15-19(34(36)37)5-7-24(20)33-9-11-38-12-10-33/h3-8,13-16H,9-12H2,1-2H3,(H2,31,32,35,40).

What are the key properties of N-[[2-chloro-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide?

N-[[2-chloro-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide has a molecular weight of 580.07 g/mol, XLogP of 6.14, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-chloro-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide is sourced from PubChem (CID 21170896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).