(E)-N-[4-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidin-1-yl]sulfonylphenyl]-4-(dimethylamino)but-2-enamide

C28H38N6O4S3 — CID 137358137

IUPAC(E)-N-[4-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidin-1-yl]sulfonylphenyl]-4-(dimethylamino)but-2-enamide
SMILESCN(C)C/C=C/C(=O)Nc1ccc(S(=O)(=O)N2CCC[C@@H](Nc3ncc(SCc4ncc(C(C)(C)C)o4)s3)C2)cc1
InChIInChI=1S/C28H38N6O4S3/c1-28(2,3)23-16-29-25(38-23)19-39-26-17-30-27(40-26)32-21-8-6-15-34(18-21)41(36,37)22-12-10-20(11-13-22)31-24(35)9-7-14-33(4)5/h7,9-13,16-17,21H,6,8,14-15,18-19H2,1-5H3,(H,30,32)(H,31,35)/b9-7+/t21-/m1/s1
InChIKeyMKDYTOGJVAOMKI-WFNSPDMASA-N
MW618.85 g/mol
LogP5.04
Rot. Bonds11

About (E)-N-[4-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidin-1-yl]sulfonylphenyl]-4-(dimethylamino)but-2-enamide

(E)-N-[4-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidin-1-yl]sulfonylphenyl]-4-(dimethylamino)but-2-enamide (PubChem CID 137358137) has the molecular formula C28H38N6O4S3 and a molecular weight of 618.85 g/mol. Its IUPAC name is (E)-N-[4-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidin-1-yl]sulfonylphenyl]-4-(dimethylamino)but-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidin-1-yl]sulfonylphenyl]-4-(dimethylamino)but-2-enamide
PubChem CID137358137
Molecular FormulaC28H38N6O4S3
Molecular Weight618.85 g/mol
Exact Mass618.21
IUPAC Name(E)-N-[4-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidin-1-yl]sulfonylphenyl]-4-(dimethylamino)but-2-enamide
SMILESCN(C)C/C=C/C(=O)Nc1ccc(S(=O)(=O)N2CCC[C@@H](Nc3ncc(SCc4ncc(C(C)(C)C)o4)s3)C2)cc1
InChIInChI=1S/C28H38N6O4S3/c1-28(2,3)23-16-29-25(38-23)19-39-26-17-30-27(40-26)32-21-8-6-15-34(18-21)41(36,37)22-12-10-20(11-13-22)31-24(35)9-7-14-33(4)5/h7,9-13,16-17,21H,6,8,14-15,18-19H2,1-5H3,(H,30,32)(H,31,35)/b9-7+/t21-/m1/s1
InChIKeyMKDYTOGJVAOMKI-WFNSPDMASA-N
XLogP5.04
TPSA120.67 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.85
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidin-1-yl]sulfonylphenyl]-4-(dimethylamino)but-2-enamide?
The IUPAC name of (E)-N-[4-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidin-1-yl]sulfonylphenyl]-4-(dimethylamino)but-2-enamide (CID 137358137) is (E)-N-[4-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidin-1-yl]sulfonylphenyl]-4-(dimethylamino)but-2-enamide.
What is the SMILES notation for (E)-N-[4-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidin-1-yl]sulfonylphenyl]-4-(dimethylamino)but-2-enamide?
The canonical SMILES for (E)-N-[4-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidin-1-yl]sulfonylphenyl]-4-(dimethylamino)but-2-enamide is CN(C)C/C=C/C(=O)Nc1ccc(S(=O)(=O)N2CCC[C@@H](Nc3ncc(SCc4ncc(C(C)(C)C)o4)s3)C2)cc1.
What is the InChIKey of (E)-N-[4-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidin-1-yl]sulfonylphenyl]-4-(dimethylamino)but-2-enamide?
The InChIKey is MKDYTOGJVAOMKI-WFNSPDMASA-N. The full InChI is InChI=1S/C28H38N6O4S3/c1-28(2,3)23-16-29-25(38-23)19-39-26-17-30-27(40-26)32-21-8-6-15-34(18-21)41(36,37)22-12-10-20(11-13-22)31-24(35)9-7-14-33(4)5/h7,9-13,16-17,21H,6,8,14-15,18-19H2,1-5H3,(H,30,32)(H,31,35)/b9-7+/t21-/m1/s1.
What are the key properties of (E)-N-[4-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidin-1-yl]sulfonylphenyl]-4-(dimethylamino)but-2-enamide?
(E)-N-[4-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidin-1-yl]sulfonylphenyl]-4-(dimethylamino)but-2-enamide has a molecular weight of 618.85 g/mol, XLogP of 5.04, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidin-1-yl]sulfonylphenyl]-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 137358137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).