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

C25H28F3N3O5S2 — CID 44590129

IUPAC(3R)-3-amino-N-[4-[6-(2-methoxyethoxy)-1,3-benzothiazol-2-yl]-1,1-dioxothian-4-yl]-4-(2,4,5-trifluorophenyl)butanamide
SMILESCOCCOc1ccc2nc(C3(NC(=O)C[C@H](N)Cc4cc(F)c(F)cc4F)CCS(=O)(=O)CC3)sc2c1
InChIInChI=1S/C25H28F3N3O5S2/c1-35-6-7-36-17-2-3-21-22(13-17)37-24(30-21)25(4-8-38(33,34)9-5-25)31-23(32)12-16(29)10-15-11-19(27)20(28)14-18(15)26/h2-3,11,13-14,16H,4-10,12,29H2,1H3,(H,31,32)/t16-/m1/s1
InChIKeyVMQJWOOIGCGMIG-MRXNPFEDSA-N
MW571.64 g/mol
LogP3.22
Rot. Bonds10

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

(3R)-3-amino-N-[4-[6-(2-methoxyethoxy)-1,3-benzothiazol-2-yl]-1,1-dioxothian-4-yl]-4-(2,4,5-trifluorophenyl)butanamide (PubChem CID 44590129) has the molecular formula C25H28F3N3O5S2 and a molecular weight of 571.64 g/mol. Its IUPAC name is (3R)-3-amino-N-[4-[6-(2-methoxyethoxy)-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-(2-methoxyethoxy)-1,3-benzothiazol-2-yl]-1,1-dioxothian-4-yl]-4-(2,4,5-trifluorophenyl)butanamide
PubChem CID44590129
Molecular FormulaC25H28F3N3O5S2
Molecular Weight571.64 g/mol
Exact Mass571.14
IUPAC Name(3R)-3-amino-N-[4-[6-(2-methoxyethoxy)-1,3-benzothiazol-2-yl]-1,1-dioxothian-4-yl]-4-(2,4,5-trifluorophenyl)butanamide
SMILESCOCCOc1ccc2nc(C3(NC(=O)C[C@H](N)Cc4cc(F)c(F)cc4F)CCS(=O)(=O)CC3)sc2c1
InChIInChI=1S/C25H28F3N3O5S2/c1-35-6-7-36-17-2-3-21-22(13-17)37-24(30-21)25(4-8-38(33,34)9-5-25)31-23(32)12-16(29)10-15-11-19(27)20(28)14-18(15)26/h2-3,11,13-14,16H,4-10,12,29H2,1H3,(H,31,32)/t16-/m1/s1
InChIKeyVMQJWOOIGCGMIG-MRXNPFEDSA-N
XLogP3.22
TPSA120.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.64
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(2-methoxyethoxy)-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-(2-methoxyethoxy)-1,3-benzothiazol-2-yl]-1,1-dioxothian-4-yl]-4-(2,4,5-trifluorophenyl)butanamide (CID 44590129) is (3R)-3-amino-N-[4-[6-(2-methoxyethoxy)-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-(2-methoxyethoxy)-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-(2-methoxyethoxy)-1,3-benzothiazol-2-yl]-1,1-dioxothian-4-yl]-4-(2,4,5-trifluorophenyl)butanamide is COCCOc1ccc2nc(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-(2-methoxyethoxy)-1,3-benzothiazol-2-yl]-1,1-dioxothian-4-yl]-4-(2,4,5-trifluorophenyl)butanamide?
The InChIKey is VMQJWOOIGCGMIG-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H28F3N3O5S2/c1-35-6-7-36-17-2-3-21-22(13-17)37-24(30-21)25(4-8-38(33,34)9-5-25)31-23(32)12-16(29)10-15-11-19(27)20(28)14-18(15)26/h2-3,11,13-14,16H,4-10,12,29H2,1H3,(H,31,32)/t16-/m1/s1.
What are the key properties of (3R)-3-amino-N-[4-[6-(2-methoxyethoxy)-1,3-benzothiazol-2-yl]-1,1-dioxothian-4-yl]-4-(2,4,5-trifluorophenyl)butanamide?
(3R)-3-amino-N-[4-[6-(2-methoxyethoxy)-1,3-benzothiazol-2-yl]-1,1-dioxothian-4-yl]-4-(2,4,5-trifluorophenyl)butanamide has a molecular weight of 571.64 g/mol, XLogP of 3.22, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-N-[4-[6-(2-methoxyethoxy)-1,3-benzothiazol-2-yl]-1,1-dioxothian-4-yl]-4-(2,4,5-trifluorophenyl)butanamide is sourced from PubChem (CID 44590129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).