2-amino-N-[4-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)phenyl]acetamide;tert-butyl 4-[4-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)anilino]-4-oxobutanoate;2-(methylamino)acetic acid;4-methylpentanoyl chloride;4-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)aniline

C46H60ClN11O16S3 — CID 167677407

IUPAC2-amino-N-[4-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)phenyl]acetamide;tert-butyl 4-[4-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)anilino]-4-oxobutanoate;2-(methylamino)acetic acid;4-methylpentanoyl chloride;4-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)aniline
SMILESCC(C)(C)OC(=O)CCC(=O)Nc1ccc(-c2nnc(S(C)(=O)=O)o2)cc1.CC(C)CCC(=O)Cl.CNCC(=O)O.CS(=O)(=O)c1nnc(-c2ccc(N)cc2)o1.CS(=O)(=O)c1nnc(-c2ccc(NC(=O)CN)cc2)o1
InChIInChI=1S/C17H21N3O6S.C11H12N4O4S.C9H9N3O3S.C6H11ClO.C3H7NO2/c1-17(2,3)26-14(22)10-9-13(21)18-12-7-5-11(6-8-12)15-19-20-16(25-15)27(4,23)24;1-20(17,18)11-15-14-10(19-11)7-2-4-8(5-3-7)13-9(16)6-12;1-16(13,14)9-12-11-8(15-9)6-2-4-7(10)5-3-6;1-5(2)3-4-6(7)8;1-4-2-3(5)6/h5-8H,9-10H2,1-4H3,(H,18,21);2-5H,6,12H2,1H3,(H,13,16);2-5H,10H2,1H3;5H,3-4H2,1-2H3;4H,2H2,1H3,(H,5,6)
InChIKeyVAEQZPCTQQRRAI-UHFFFAOYSA-N
MW1154.70 g/mol
LogP4.44
Rot. Bonds17

About 2-amino-N-[4-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)phenyl]acetamide;tert-butyl 4-[4-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)anilino]-4-oxobutanoate;2-(methylamino)acetic acid;4-methylpentanoyl chloride;4-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)aniline

2-amino-N-[4-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)phenyl]acetamide;tert-butyl 4-[4-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)anilino]-4-oxobutanoate;2-(methylamino)acetic acid;4-methylpentanoyl chloride;4-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)aniline (PubChem CID 167677407) has the molecular formula C46H60ClN11O16S3 and a molecular weight of 1154.70 g/mol. Its IUPAC name is 2-amino-N-[4-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)phenyl]acetamide;tert-butyl 4-[4-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)anilino]-4-oxobutanoate;2-(methylamino)acetic acid;4-methylpentanoyl chloride;4-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)aniline.

Molecular Properties

Compound Name2-amino-N-[4-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)phenyl]acetamide;tert-butyl 4-[4-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)anilino]-4-oxobutanoate;2-(methylamino)acetic acid;4-methylpentanoyl chloride;4-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)aniline
PubChem CID167677407
Molecular FormulaC46H60ClN11O16S3
Molecular Weight1154.70 g/mol
Exact Mass1153.31
IUPAC Name2-amino-N-[4-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)phenyl]acetamide;tert-butyl 4-[4-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)anilino]-4-oxobutanoate;2-(methylamino)acetic acid;4-methylpentanoyl chloride;4-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)aniline
SMILESCC(C)(C)OC(=O)CCC(=O)Nc1ccc(-c2nnc(S(C)(=O)=O)o2)cc1.CC(C)CCC(=O)Cl.CNCC(=O)O.CS(=O)(=O)c1nnc(-c2ccc(N)cc2)o1.CS(=O)(=O)c1nnc(-c2ccc(NC(=O)CN)cc2)o1
InChIInChI=1S/C17H21N3O6S.C11H12N4O4S.C9H9N3O3S.C6H11ClO.C3H7NO2/c1-17(2,3)26-14(22)10-9-13(21)18-12-7-5-11(6-8-12)15-19-20-16(25-15)27(4,23)24;1-20(17,18)11-15-14-10(19-11)7-2-4-8(5-3-7)13-9(16)6-12;1-16(13,14)9-12-11-8(15-9)6-2-4-7(10)5-3-6;1-5(2)3-4-6(7)8;1-4-2-3(5)6/h5-8H,9-10H2,1-4H3,(H,18,21);2-5H,6,12H2,1H3,(H,13,16);2-5H,10H2,1H3;5H,3-4H2,1-2H3;4H,2H2,1H3,(H,5,6)
InChIKeyVAEQZPCTQQRRAI-UHFFFAOYSA-N
XLogP4.44
TPSA422.12 Ų
H-Bond Donors6
H-Bond Acceptors24
Rotatable Bonds17
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001154.70
LogP ≤ 54.44
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze 2-amino-N-[4-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)phenyl]acetamide;tert-butyl 4-[4-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)anilino]-4-oxobutanoate;2-(methylamino)acetic acid;4-methylpentanoyl chloride;4-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)aniline with MolForge

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Related Compounds

3-[2-[2-[3-[[4-[4-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)anilino]-4-oxobutanoyl]amino]propoxy]ethoxy]ethoxy]propylcarbamic acid
CID 135381824
2-amino-N-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]acetamide
CID 164831396
(2S)-5-(4-aminoanilino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 67887229
3-methyl-N-[4-[5-[4-(3-methylbutanoylamino)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]butanamide
CID 132809718
tert-butyl 4-(4-ethoxyanilino)-4-oxobutanoate
CID 106706844
tert-butyl 4-[4-(2-hydroxyethyl)anilino]-4-oxobutanoate
CID 106707086
N-[4-(methanesulfonamido)phenyl]-4-methylpentanamide
CID 29357603
2-methylsulfonyl-5-phenyl-1,3,4-oxadiazole
CID 4739110
2-methoxyethyl 4-[4-(3-methylbutoxy)anilino]-4-oxobutanoate
CID 17339142
2-[[5-(4-aminophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 56734777
4-[[5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]benzoic acid
CID 172541501
N-(4-chlorophenyl)-3-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]propanamide
CID 110334653

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[4-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)phenyl]acetamide;tert-butyl 4-[4-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)anilino]-4-oxobutanoate;2-(methylamino)acetic acid;4-methylpentanoyl chloride;4-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)aniline?
The IUPAC name of 2-amino-N-[4-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)phenyl]acetamide;tert-butyl 4-[4-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)anilino]-4-oxobutanoate;2-(methylamino)acetic acid;4-methylpentanoyl chloride;4-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)aniline (CID 167677407) is 2-amino-N-[4-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)phenyl]acetamide;tert-butyl 4-[4-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)anilino]-4-oxobutanoate;2-(methylamino)acetic acid;4-methylpentanoyl chloride;4-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)aniline.
What is the SMILES notation for 2-amino-N-[4-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)phenyl]acetamide;tert-butyl 4-[4-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)anilino]-4-oxobutanoate;2-(methylamino)acetic acid;4-methylpentanoyl chloride;4-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)aniline?
The canonical SMILES for 2-amino-N-[4-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)phenyl]acetamide;tert-butyl 4-[4-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)anilino]-4-oxobutanoate;2-(methylamino)acetic acid;4-methylpentanoyl chloride;4-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)aniline is CC(C)(C)OC(=O)CCC(=O)Nc1ccc(-c2nnc(S(C)(=O)=O)o2)cc1.CC(C)CCC(=O)Cl.CNCC(=O)O.CS(=O)(=O)c1nnc(-c2ccc(N)cc2)o1.CS(=O)(=O)c1nnc(-c2ccc(NC(=O)CN)cc2)o1.
What is the InChIKey of 2-amino-N-[4-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)phenyl]acetamide;tert-butyl 4-[4-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)anilino]-4-oxobutanoate;2-(methylamino)acetic acid;4-methylpentanoyl chloride;4-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)aniline?
The InChIKey is VAEQZPCTQQRRAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O6S.C11H12N4O4S.C9H9N3O3S.C6H11ClO.C3H7NO2/c1-17(2,3)26-14(22)10-9-13(21)18-12-7-5-11(6-8-12)15-19-20-16(25-15)27(4,23)24;1-20(17,18)11-15-14-10(19-11)7-2-4-8(5-3-7)13-9(16)6-12;1-16(13,14)9-12-11-8(15-9)6-2-4-7(10)5-3-6;1-5(2)3-4-6(7)8;1-4-2-3(5)6/h5-8H,9-10H2,1-4H3,(H,18,21);2-5H,6,12H2,1H3,(H,13,16);2-5H,10H2,1H3;5H,3-4H2,1-2H3;4H,2H2,1H3,(H,5,6).
What are the key properties of 2-amino-N-[4-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)phenyl]acetamide;tert-butyl 4-[4-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)anilino]-4-oxobutanoate;2-(methylamino)acetic acid;4-methylpentanoyl chloride;4-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)aniline?
2-amino-N-[4-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)phenyl]acetamide;tert-butyl 4-[4-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)anilino]-4-oxobutanoate;2-(methylamino)acetic acid;4-methylpentanoyl chloride;4-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)aniline has a molecular weight of 1154.70 g/mol, XLogP of 4.44, 17 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[4-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)phenyl]acetamide;tert-butyl 4-[4-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)anilino]-4-oxobutanoate;2-(methylamino)acetic acid;4-methylpentanoyl chloride;4-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)aniline is sourced from PubChem (CID 167677407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).