(3R)-3-amino-N-[4-(6-methoxy-1,3-benzothiazol-2-yl)-1,1-dioxothian-4-yl]-4-(2,4,5-trifluorophenyl)butanamide

C23H24F3N3O4S2 — CID 44590037

IUPAC(3R)-3-amino-N-[4-(6-methoxy-1,3-benzothiazol-2-yl)-1,1-dioxothian-4-yl]-4-(2,4,5-trifluorophenyl)butanamide
SMILESCOc1ccc2nc(C3(NC(=O)C[C@H](N)Cc4cc(F)c(F)cc4F)CCS(=O)(=O)CC3)sc2c1
InChIInChI=1S/C23H24F3N3O4S2/c1-33-15-2-3-19-20(11-15)34-22(28-19)23(4-6-35(31,32)7-5-23)29-21(30)10-14(27)8-13-9-17(25)18(26)12-16(13)24/h2-3,9,11-12,14H,4-8,10,27H2,1H3,(H,29,30)/t14-/m1/s1
InChIKeyYJBDNLXXSLEIDJ-CQSZACIVSA-N
MW527.59 g/mol
LogP3.20
Rot. Bonds7

About (3R)-3-amino-N-[4-(6-methoxy-1,3-benzothiazol-2-yl)-1,1-dioxothian-4-yl]-4-(2,4,5-trifluorophenyl)butanamide

(3R)-3-amino-N-[4-(6-methoxy-1,3-benzothiazol-2-yl)-1,1-dioxothian-4-yl]-4-(2,4,5-trifluorophenyl)butanamide (PubChem CID 44590037) has the molecular formula C23H24F3N3O4S2 and a molecular weight of 527.59 g/mol. Its IUPAC name is (3R)-3-amino-N-[4-(6-methoxy-1,3-benzothiazol-2-yl)-1,1-dioxothian-4-yl]-4-(2,4,5-trifluorophenyl)butanamide.

Molecular Properties

Compound Name(3R)-3-amino-N-[4-(6-methoxy-1,3-benzothiazol-2-yl)-1,1-dioxothian-4-yl]-4-(2,4,5-trifluorophenyl)butanamide
PubChem CID44590037
Molecular FormulaC23H24F3N3O4S2
Molecular Weight527.59 g/mol
Exact Mass527.12
IUPAC Name(3R)-3-amino-N-[4-(6-methoxy-1,3-benzothiazol-2-yl)-1,1-dioxothian-4-yl]-4-(2,4,5-trifluorophenyl)butanamide
SMILESCOc1ccc2nc(C3(NC(=O)C[C@H](N)Cc4cc(F)c(F)cc4F)CCS(=O)(=O)CC3)sc2c1
InChIInChI=1S/C23H24F3N3O4S2/c1-33-15-2-3-19-20(11-15)34-22(28-19)23(4-6-35(31,32)7-5-23)29-21(30)10-14(27)8-13-9-17(25)18(26)12-16(13)24/h2-3,9,11-12,14H,4-8,10,27H2,1H3,(H,29,30)/t14-/m1/s1
InChIKeyYJBDNLXXSLEIDJ-CQSZACIVSA-N
XLogP3.20
TPSA111.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.59
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-N-[4-(6-methoxy-1,3-benzothiazol-2-yl)-1,1-dioxothian-4-yl]-4-(2,4,5-trifluorophenyl)butanamide?
The IUPAC name of (3R)-3-amino-N-[4-(6-methoxy-1,3-benzothiazol-2-yl)-1,1-dioxothian-4-yl]-4-(2,4,5-trifluorophenyl)butanamide (CID 44590037) is (3R)-3-amino-N-[4-(6-methoxy-1,3-benzothiazol-2-yl)-1,1-dioxothian-4-yl]-4-(2,4,5-trifluorophenyl)butanamide.
What is the SMILES notation for (3R)-3-amino-N-[4-(6-methoxy-1,3-benzothiazol-2-yl)-1,1-dioxothian-4-yl]-4-(2,4,5-trifluorophenyl)butanamide?
The canonical SMILES for (3R)-3-amino-N-[4-(6-methoxy-1,3-benzothiazol-2-yl)-1,1-dioxothian-4-yl]-4-(2,4,5-trifluorophenyl)butanamide is COc1ccc2nc(C3(NC(=O)C[C@H](N)Cc4cc(F)c(F)cc4F)CCS(=O)(=O)CC3)sc2c1.
What is the InChIKey of (3R)-3-amino-N-[4-(6-methoxy-1,3-benzothiazol-2-yl)-1,1-dioxothian-4-yl]-4-(2,4,5-trifluorophenyl)butanamide?
The InChIKey is YJBDNLXXSLEIDJ-CQSZACIVSA-N. The full InChI is InChI=1S/C23H24F3N3O4S2/c1-33-15-2-3-19-20(11-15)34-22(28-19)23(4-6-35(31,32)7-5-23)29-21(30)10-14(27)8-13-9-17(25)18(26)12-16(13)24/h2-3,9,11-12,14H,4-8,10,27H2,1H3,(H,29,30)/t14-/m1/s1.
What are the key properties of (3R)-3-amino-N-[4-(6-methoxy-1,3-benzothiazol-2-yl)-1,1-dioxothian-4-yl]-4-(2,4,5-trifluorophenyl)butanamide?
(3R)-3-amino-N-[4-(6-methoxy-1,3-benzothiazol-2-yl)-1,1-dioxothian-4-yl]-4-(2,4,5-trifluorophenyl)butanamide has a molecular weight of 527.59 g/mol, XLogP of 3.20, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-N-[4-(6-methoxy-1,3-benzothiazol-2-yl)-1,1-dioxothian-4-yl]-4-(2,4,5-trifluorophenyl)butanamide is sourced from PubChem (CID 44590037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).