N-[[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]thiophene-2-carboxamide

C22H19N3O2S2 — CID 1016760

IUPACN-[[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]thiophene-2-carboxamide
SMILESCC(C)c1ccc2oc(-c3ccc(NC(=S)NC(=O)c4cccs4)cc3)nc2c1
InChIInChI=1S/C22H19N3O2S2/c1-13(2)15-7-10-18-17(12-15)24-21(27-18)14-5-8-16(9-6-14)23-22(28)25-20(26)19-4-3-11-29-19/h3-13H,1-2H3,(H2,23,25,26,28)
InChIKeySUAZRZOPLYUVHA-UHFFFAOYSA-N
MW421.55 g/mol
LogP5.81
Rot. Bonds4

About N-[[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]thiophene-2-carboxamide

N-[[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]thiophene-2-carboxamide (PubChem CID 1016760) has the molecular formula C22H19N3O2S2 and a molecular weight of 421.55 g/mol. Its IUPAC name is N-[[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]thiophene-2-carboxamide
PubChem CID1016760
Molecular FormulaC22H19N3O2S2
Molecular Weight421.55 g/mol
Exact Mass421.09
IUPAC NameN-[[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]thiophene-2-carboxamide
SMILESCC(C)c1ccc2oc(-c3ccc(NC(=S)NC(=O)c4cccs4)cc3)nc2c1
InChIInChI=1S/C22H19N3O2S2/c1-13(2)15-7-10-18-17(12-15)24-21(27-18)14-5-8-16(9-6-14)23-22(28)25-20(26)19-4-3-11-29-19/h3-13H,1-2H3,(H2,23,25,26,28)
InChIKeySUAZRZOPLYUVHA-UHFFFAOYSA-N
XLogP5.81
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.55
LogP ≤ 55.81
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-[2-chloro-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]thiophene-2-carboxamide
CID 15987508
N-[[5-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]-2-chlorophenyl]carbamothioyl]thiophene-2-carboxamide
CID 2066781
3-chloro-4-methoxy-N-[[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
CID 2269165
4-iodo-N-[[3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
CID 23879627
2-methoxy-N-[[2-(4-propan-2-ylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide
CID 17127670
N-[[4-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]naphthalene-2-carboxamide
CID 28873728
5-bromo-2-chloro-N-[[2-(4-propan-2-ylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide
CID 17127669
2-methyl-N-[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 5229080
N-[2-(4-ethylphenyl)-1,3-benzoxazol-5-yl]thiophene-2-carboxamide
CID 3013323
N-[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl]thiophene-2-carboxamide
CID 3013324
N-[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]thiophene-2-carboxamide
CID 2279249
5-(4-chlorophenyl)-N-[[3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]furan-2-carboxamide
CID 23882674

Frequently Asked Questions

What is the IUPAC name of N-[[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]thiophene-2-carboxamide?
The IUPAC name of N-[[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]thiophene-2-carboxamide (CID 1016760) is N-[[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]thiophene-2-carboxamide?
The canonical SMILES for N-[[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]thiophene-2-carboxamide is CC(C)c1ccc2oc(-c3ccc(NC(=S)NC(=O)c4cccs4)cc3)nc2c1.
What is the InChIKey of N-[[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]thiophene-2-carboxamide?
The InChIKey is SUAZRZOPLYUVHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O2S2/c1-13(2)15-7-10-18-17(12-15)24-21(27-18)14-5-8-16(9-6-14)23-22(28)25-20(26)19-4-3-11-29-19/h3-13H,1-2H3,(H2,23,25,26,28).
What are the key properties of N-[[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]thiophene-2-carboxamide?
N-[[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]thiophene-2-carboxamide has a molecular weight of 421.55 g/mol, XLogP of 5.81, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]thiophene-2-carboxamide is sourced from PubChem (CID 1016760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).