N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3,4-dimethoxybenzamide

C25H23N3O4S — CID 1138940

IUPACN-[[3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3,4-dimethoxybenzamide
SMILESCCc1ccc2oc(-c3cccc(NC(=S)NC(=O)c4ccc(OC)c(OC)c4)c3)nc2c1
InChIInChI=1S/C25H23N3O4S/c1-4-15-8-10-20-19(12-15)27-24(32-20)17-6-5-7-18(13-17)26-25(33)28-23(29)16-9-11-21(30-2)22(14-16)31-3/h5-14H,4H2,1-3H3,(H2,26,28,29,33)
InChIKeyNFIRNOQNNLGSSL-UHFFFAOYSA-N
MW461.54 g/mol
LogP5.20
Rot. Bonds6

About N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3,4-dimethoxybenzamide

N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3,4-dimethoxybenzamide (PubChem CID 1138940) has the molecular formula C25H23N3O4S and a molecular weight of 461.54 g/mol. Its IUPAC name is N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[[3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3,4-dimethoxybenzamide
PubChem CID1138940
Molecular FormulaC25H23N3O4S
Molecular Weight461.54 g/mol
Exact Mass461.14
IUPAC NameN-[[3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3,4-dimethoxybenzamide
SMILESCCc1ccc2oc(-c3cccc(NC(=S)NC(=O)c4ccc(OC)c(OC)c4)c3)nc2c1
InChIInChI=1S/C25H23N3O4S/c1-4-15-8-10-20-19(12-15)27-24(32-20)17-6-5-7-18(13-17)26-25(33)28-23(29)16-9-11-21(30-2)22(14-16)31-3/h5-14H,4H2,1-3H3,(H2,26,28,29,33)
InChIKeyNFIRNOQNNLGSSL-UHFFFAOYSA-N
XLogP5.20
TPSA85.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.54
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3,5-dimethylbenzamide
CID 5144160
N-[[5-(5-ethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3,4-dimethoxybenzamide
CID 1138942
3-bromo-N-[[3-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-4-methoxybenzamide
CID 98095987
N-[3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-3-methoxybenzamide
CID 1364095
3,4,5-triethoxy-N-[[3-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
CID 4029230
2,6-dimethoxy-N-[[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
CID 1259106
N-[[3-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2,6-dimethoxybenzamide
CID 22779861
N-[3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]pyridine-4-carboxamide
CID 777133
N-[3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-3-fluorobenzamide
CID 1363898
N-[[3-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3,4,5-triethoxybenzamide
CID 1497035
N-[3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-2-methoxy-3-methylbenzamide
CID 17027173
N-[[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-phenylmethoxybenzamide
CID 17113508

Frequently Asked Questions

What is the IUPAC name of N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3,4-dimethoxybenzamide?
The IUPAC name of N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3,4-dimethoxybenzamide (CID 1138940) is N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3,4-dimethoxybenzamide.
What is the SMILES notation for N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3,4-dimethoxybenzamide?
The canonical SMILES for N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3,4-dimethoxybenzamide is CCc1ccc2oc(-c3cccc(NC(=S)NC(=O)c4ccc(OC)c(OC)c4)c3)nc2c1.
What is the InChIKey of N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3,4-dimethoxybenzamide?
The InChIKey is NFIRNOQNNLGSSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O4S/c1-4-15-8-10-20-19(12-15)27-24(32-20)17-6-5-7-18(13-17)26-25(33)28-23(29)16-9-11-21(30-2)22(14-16)31-3/h5-14H,4H2,1-3H3,(H2,26,28,29,33).
What are the key properties of N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3,4-dimethoxybenzamide?
N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3,4-dimethoxybenzamide has a molecular weight of 461.54 g/mol, XLogP of 5.20, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 1138940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).