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

C23H21N3O3S — CID 2979560

IUPACN-[[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]furan-2-carboxamide
SMILESCC(C)c1ccc2oc(-c3ccc(CNC(=S)NC(=O)c4ccco4)cc3)nc2c1
InChIInChI=1S/C23H21N3O3S/c1-14(2)17-9-10-19-18(12-17)25-22(29-19)16-7-5-15(6-8-16)13-24-23(30)26-21(27)20-4-3-11-28-20/h3-12,14H,13H2,1-2H3,(H2,24,26,27,30)
InChIKeyXQPPJDBENLTCJQ-UHFFFAOYSA-N
MW419.51 g/mol
LogP5.02
Rot. Bonds5

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

N-[[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]furan-2-carboxamide (PubChem CID 2979560) has the molecular formula C23H21N3O3S and a molecular weight of 419.51 g/mol. Its IUPAC name is N-[[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]furan-2-carboxamide
PubChem CID2979560
Molecular FormulaC23H21N3O3S
Molecular Weight419.51 g/mol
Exact Mass419.13
IUPAC NameN-[[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]furan-2-carboxamide
SMILESCC(C)c1ccc2oc(-c3ccc(CNC(=S)NC(=O)c4ccco4)cc3)nc2c1
InChIInChI=1S/C23H21N3O3S/c1-14(2)17-9-10-19-18(12-17)25-22(29-19)16-7-5-15(6-8-16)13-24-23(30)26-21(27)20-4-3-11-28-20/h3-12,14H,13H2,1-2H3,(H2,24,26,27,30)
InChIKeyXQPPJDBENLTCJQ-UHFFFAOYSA-N
XLogP5.02
TPSA80.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.51
LogP ≤ 55.02
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

(E)-3-(furan-2-yl)-N-[[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]prop-2-enamide
CID 17103163
2-methyl-N-[[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]benzamide
CID 17102989
5-(3,4-dimethylphenyl)-N-[[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]furan-2-carboxamide
CID 3558241
5-chloro-N-[[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]naphthalene-1-carboxamide
CID 17114047
3,5-dibromo-2-methoxy-N-[[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]benzamide
CID 17314622
4-methoxy-3-nitro-N-[[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]benzamide
CID 17112171
N-[[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]furan-2-carboxamide
CID 40598607
4-morpholin-4-yl-3-nitro-N-[[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]benzamide
CID 17314891
(E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-[[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]prop-2-enamide
CID 17315148
N-[[4-(1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]naphthalene-2-carboxamide
CID 22780746
N-[[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]furan-2-carboxamide
CID 1299422
N-[[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]thiophene-2-carboxamide
CID 1016760

Frequently Asked Questions

What is the IUPAC name of N-[[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]furan-2-carboxamide?
The IUPAC name of N-[[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]furan-2-carboxamide (CID 2979560) is N-[[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]furan-2-carboxamide.
What is the SMILES notation for N-[[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]furan-2-carboxamide?
The canonical SMILES for N-[[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]furan-2-carboxamide is CC(C)c1ccc2oc(-c3ccc(CNC(=S)NC(=O)c4ccco4)cc3)nc2c1.
What is the InChIKey of N-[[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]furan-2-carboxamide?
The InChIKey is XQPPJDBENLTCJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O3S/c1-14(2)17-9-10-19-18(12-17)25-22(29-19)16-7-5-15(6-8-16)13-24-23(30)26-21(27)20-4-3-11-28-20/h3-12,14H,13H2,1-2H3,(H2,24,26,27,30).
What are the key properties of N-[[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]furan-2-carboxamide?
N-[[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]furan-2-carboxamide has a molecular weight of 419.51 g/mol, XLogP of 5.02, 5 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]methylcarbamothioyl]furan-2-carboxamide is sourced from PubChem (CID 2979560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).