N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide

C25H23N3O3S — CID 55493163

IUPACN-[4-(1,3-benzoxazol-2-yl)phenyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide
SMILESCc1ccc(NC(=O)CSC(C)C(=O)Nc2ccc(-c3nc4ccccc4o3)cc2)cc1
InChIInChI=1S/C25H23N3O3S/c1-16-7-11-19(12-8-16)26-23(29)15-32-17(2)24(30)27-20-13-9-18(10-14-20)25-28-21-5-3-4-6-22(21)31-25/h3-14,17H,15H2,1-2H3,(H,26,29)(H,27,30)
InChIKeyRIRYMRXLOUXECZ-UHFFFAOYSA-N
MW445.54 g/mol
LogP5.50
Rot. Bonds7

About N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide

N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide (PubChem CID 55493163) has the molecular formula C25H23N3O3S and a molecular weight of 445.54 g/mol. Its IUPAC name is N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide.

Molecular Properties

Compound NameN-[4-(1,3-benzoxazol-2-yl)phenyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide
PubChem CID55493163
Molecular FormulaC25H23N3O3S
Molecular Weight445.54 g/mol
Exact Mass445.15
IUPAC NameN-[4-(1,3-benzoxazol-2-yl)phenyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide
SMILESCc1ccc(NC(=O)CSC(C)C(=O)Nc2ccc(-c3nc4ccccc4o3)cc2)cc1
InChIInChI=1S/C25H23N3O3S/c1-16-7-11-19(12-8-16)26-23(29)15-32-17(2)24(30)27-20-13-9-18(10-14-20)25-28-21-5-3-4-6-22(21)31-25/h3-14,17H,15H2,1-2H3,(H,26,29)(H,27,30)
InChIKeyRIRYMRXLOUXECZ-UHFFFAOYSA-N
XLogP5.50
TPSA84.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.54
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[1-[4-(1,3-benzoxazol-2-yl)anilino]-1-oxopropan-2-yl]sulfanylphenyl]-4-methylbenzamide
CID 23100777
N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-methylbutanamide
CID 2966077
2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-quinolin-3-ylpropanamide
CID 42938023
N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfanylpropanamide
CID 21169188
N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-[(3-methylphenyl)methylsulfanyl]acetamide
CID 17297052
(2R)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-naphthalen-2-ylpropanamide
CID 8762275
N-[4-(1,3-benzoxazol-2-yl)phenyl]acetamide
CID 762785
N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-(4-propan-2-ylsulfanylphenyl)acetamide
CID 16838774
N-(4-bromophenyl)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide
CID 4535489
(2R)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-(3-methylphenoxy)propanamide
CID 9349857
(2S)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-phenoxypropanamide
CID 1098892
N-(4-benzo[f][1,3]benzoxazol-2-ylphenyl)-2-(4-methylphenyl)sulfanylacetamide
CID 17296581

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide?
The IUPAC name of N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide (CID 55493163) is N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide.
What is the SMILES notation for N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide?
The canonical SMILES for N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide is Cc1ccc(NC(=O)CSC(C)C(=O)Nc2ccc(-c3nc4ccccc4o3)cc2)cc1.
What is the InChIKey of N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide?
The InChIKey is RIRYMRXLOUXECZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O3S/c1-16-7-11-19(12-8-16)26-23(29)15-32-17(2)24(30)27-20-13-9-18(10-14-20)25-28-21-5-3-4-6-22(21)31-25/h3-14,17H,15H2,1-2H3,(H,26,29)(H,27,30).
What are the key properties of N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide?
N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide has a molecular weight of 445.54 g/mol, XLogP of 5.50, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide is sourced from PubChem (CID 55493163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).