2-(4-aminophenyl)-N-[1-[(2R)-1-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-3-fluoroanilino]propan-2-yl]piperidin-4-yl]acetamide

C27H34FN5O4S — CID 89206677

IUPAC2-(4-aminophenyl)-N-[1-[(2R)-1-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-3-fluoroanilino]propan-2-yl]piperidin-4-yl]acetamide
SMILESCc1noc(C)c1S(=O)(=O)N(C[C@@H](C)N1CCC(NC(=O)Cc2ccc(N)cc2)CC1)c1cccc(F)c1
InChIInChI=1S/C27H34FN5O4S/c1-18(32-13-11-24(12-14-32)30-26(34)15-21-7-9-23(29)10-8-21)17-33(25-6-4-5-22(28)16-25)38(35,36)27-19(2)31-37-20(27)3/h4-10,16,18,24H,11-15,17,29H2,1-3H3,(H,30,34)/t18-/m1/s1
InChIKeySXRRAIPGLNEMOJ-GOSISDBHSA-N
MW543.67 g/mol
LogP3.42
Rot. Bonds9

About 2-(4-aminophenyl)-N-[1-[(2R)-1-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-3-fluoroanilino]propan-2-yl]piperidin-4-yl]acetamide

2-(4-aminophenyl)-N-[1-[(2R)-1-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-3-fluoroanilino]propan-2-yl]piperidin-4-yl]acetamide (PubChem CID 89206677) has the molecular formula C27H34FN5O4S and a molecular weight of 543.67 g/mol. Its IUPAC name is 2-(4-aminophenyl)-N-[1-[(2R)-1-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-3-fluoroanilino]propan-2-yl]piperidin-4-yl]acetamide.

Molecular Properties

Compound Name2-(4-aminophenyl)-N-[1-[(2R)-1-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-3-fluoroanilino]propan-2-yl]piperidin-4-yl]acetamide
PubChem CID89206677
Molecular FormulaC27H34FN5O4S
Molecular Weight543.67 g/mol
Exact Mass543.23
IUPAC Name2-(4-aminophenyl)-N-[1-[(2R)-1-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-3-fluoroanilino]propan-2-yl]piperidin-4-yl]acetamide
SMILESCc1noc(C)c1S(=O)(=O)N(C[C@@H](C)N1CCC(NC(=O)Cc2ccc(N)cc2)CC1)c1cccc(F)c1
InChIInChI=1S/C27H34FN5O4S/c1-18(32-13-11-24(12-14-32)30-26(34)15-21-7-9-23(29)10-8-21)17-33(25-6-4-5-22(28)16-25)38(35,36)27-19(2)31-37-20(27)3/h4-10,16,18,24H,11-15,17,29H2,1-3H3,(H,30,34)/t18-/m1/s1
InChIKeySXRRAIPGLNEMOJ-GOSISDBHSA-N
XLogP3.42
TPSA121.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.67
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-aminophenyl)-N-[1-[(2R)-1-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-3-fluoroanilino]propan-2-yl]piperidin-4-yl]acetamide?
The IUPAC name of 2-(4-aminophenyl)-N-[1-[(2R)-1-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-3-fluoroanilino]propan-2-yl]piperidin-4-yl]acetamide (CID 89206677) is 2-(4-aminophenyl)-N-[1-[(2R)-1-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-3-fluoroanilino]propan-2-yl]piperidin-4-yl]acetamide.
What is the SMILES notation for 2-(4-aminophenyl)-N-[1-[(2R)-1-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-3-fluoroanilino]propan-2-yl]piperidin-4-yl]acetamide?
The canonical SMILES for 2-(4-aminophenyl)-N-[1-[(2R)-1-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-3-fluoroanilino]propan-2-yl]piperidin-4-yl]acetamide is Cc1noc(C)c1S(=O)(=O)N(C[C@@H](C)N1CCC(NC(=O)Cc2ccc(N)cc2)CC1)c1cccc(F)c1.
What is the InChIKey of 2-(4-aminophenyl)-N-[1-[(2R)-1-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-3-fluoroanilino]propan-2-yl]piperidin-4-yl]acetamide?
The InChIKey is SXRRAIPGLNEMOJ-GOSISDBHSA-N. The full InChI is InChI=1S/C27H34FN5O4S/c1-18(32-13-11-24(12-14-32)30-26(34)15-21-7-9-23(29)10-8-21)17-33(25-6-4-5-22(28)16-25)38(35,36)27-19(2)31-37-20(27)3/h4-10,16,18,24H,11-15,17,29H2,1-3H3,(H,30,34)/t18-/m1/s1.
What are the key properties of 2-(4-aminophenyl)-N-[1-[(2R)-1-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-3-fluoroanilino]propan-2-yl]piperidin-4-yl]acetamide?
2-(4-aminophenyl)-N-[1-[(2R)-1-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-3-fluoroanilino]propan-2-yl]piperidin-4-yl]acetamide has a molecular weight of 543.67 g/mol, XLogP of 3.42, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminophenyl)-N-[1-[(2R)-1-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-3-fluoroanilino]propan-2-yl]piperidin-4-yl]acetamide is sourced from PubChem (CID 89206677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).