N-[[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]furan-2-carboxamide

C23H21N3O3S — CID 40598607

IUPACN-[[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]furan-2-carboxamide
SMILESCC[C@H](C)c1ccc2oc(-c3cccc(NC(=S)NC(=O)c4ccco4)c3)nc2c1
InChIInChI=1S/C23H21N3O3S/c1-3-14(2)15-9-10-19-18(13-15)25-22(29-19)16-6-4-7-17(12-16)24-23(30)26-21(27)20-8-5-11-28-20/h4-14H,3H2,1-2H3,(H2,24,26,27,30)/t14-/m0/s1
InChIKeyXENWYNMQPYEFTO-AWEZNQCLSA-N
MW419.51 g/mol
LogP5.73
Rot. Bonds5

About N-[[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]furan-2-carboxamide

N-[[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]furan-2-carboxamide (PubChem CID 40598607) has the molecular formula C23H21N3O3S and a molecular weight of 419.51 g/mol. Its IUPAC name is N-[[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]furan-2-carboxamide
PubChem CID40598607
Molecular FormulaC23H21N3O3S
Molecular Weight419.51 g/mol
Exact Mass419.13
IUPAC NameN-[[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]furan-2-carboxamide
SMILESCC[C@H](C)c1ccc2oc(-c3cccc(NC(=S)NC(=O)c4ccco4)c3)nc2c1
InChIInChI=1S/C23H21N3O3S/c1-3-14(2)15-9-10-19-18(13-15)25-22(29-19)16-6-4-7-17(12-16)24-23(30)26-21(27)20-8-5-11-28-20/h4-14H,3H2,1-2H3,(H2,24,26,27,30)/t14-/m0/s1
InChIKeyXENWYNMQPYEFTO-AWEZNQCLSA-N
XLogP5.73
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 ≤ 55.73
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-[[3-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-2-phenylacetamide
CID 27236054
N-[[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-3-methylbutanamide
CID 40598606
3-bromo-N-[[3-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
CID 3361312
N-[[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]pentanamide
CID 40598288
3-bromo-N-[[3-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-4-methoxybenzamide
CID 98095987
N-[[3-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide
CID 3339928
N-[[3-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-chloro-5-nitrobenzamide
CID 4636704
N-[5-(5-butan-2-yl-1,3-benzoxazol-2-yl)-2-chlorophenyl]furan-2-carboxamide
CID 4680638
N-[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-1-benzofuran-2-carboxamide
CID 40615868
N-[3-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]-2,3,4,5,6-pentafluorobenzamide
CID 5065867
N-[[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]furan-2-carboxamide
CID 1299422
(E)-N-[[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-3-(2,4-dichlorophenyl)prop-2-enamide
CID 98095552

Frequently Asked Questions

What is the IUPAC name of N-[[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]furan-2-carboxamide?
The IUPAC name of N-[[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]furan-2-carboxamide (CID 40598607) is N-[[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]furan-2-carboxamide.
What is the SMILES notation for N-[[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]furan-2-carboxamide?
The canonical SMILES for N-[[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]furan-2-carboxamide is CC[C@H](C)c1ccc2oc(-c3cccc(NC(=S)NC(=O)c4ccco4)c3)nc2c1.
What is the InChIKey of N-[[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]furan-2-carboxamide?
The InChIKey is XENWYNMQPYEFTO-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H21N3O3S/c1-3-14(2)15-9-10-19-18(13-15)25-22(29-19)16-6-4-7-17(12-16)24-23(30)26-21(27)20-8-5-11-28-20/h4-14H,3H2,1-2H3,(H2,24,26,27,30)/t14-/m0/s1.
What are the key properties of N-[[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]furan-2-carboxamide?
N-[[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]furan-2-carboxamide has a molecular weight of 419.51 g/mol, XLogP of 5.73, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]furan-2-carboxamide is sourced from PubChem (CID 40598607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).