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

C25H29ClFN3O5S2 — CID 44590183

IUPAC(3R)-3-amino-4-(5-chloro-2-fluorophenyl)-N-[4-[6-(2-methoxyethoxy)-1,3-benzothiazol-2-yl]-1,1-dioxothian-4-yl]butanamide
SMILESCOCCOc1ccc2nc(C3(NC(=O)C[C@H](N)Cc4cc(Cl)ccc4F)CCS(=O)(=O)CC3)sc2c1
InChIInChI=1S/C25H29ClFN3O5S2/c1-34-8-9-35-19-3-5-21-22(15-19)36-24(29-21)25(6-10-37(32,33)11-7-25)30-23(31)14-18(28)13-16-12-17(26)2-4-20(16)27/h2-5,12,15,18H,6-11,13-14,28H2,1H3,(H,30,31)/t18-/m1/s1
InChIKeyNNPQTJRIAUTXFQ-GOSISDBHSA-N
MW570.11 g/mol
LogP3.59
Rot. Bonds10

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

(3R)-3-amino-4-(5-chloro-2-fluorophenyl)-N-[4-[6-(2-methoxyethoxy)-1,3-benzothiazol-2-yl]-1,1-dioxothian-4-yl]butanamide (PubChem CID 44590183) has the molecular formula C25H29ClFN3O5S2 and a molecular weight of 570.11 g/mol. Its IUPAC name is (3R)-3-amino-4-(5-chloro-2-fluorophenyl)-N-[4-[6-(2-methoxyethoxy)-1,3-benzothiazol-2-yl]-1,1-dioxothian-4-yl]butanamide.

Molecular Properties

Compound Name(3R)-3-amino-4-(5-chloro-2-fluorophenyl)-N-[4-[6-(2-methoxyethoxy)-1,3-benzothiazol-2-yl]-1,1-dioxothian-4-yl]butanamide
PubChem CID44590183
Molecular FormulaC25H29ClFN3O5S2
Molecular Weight570.11 g/mol
Exact Mass569.12
IUPAC Name(3R)-3-amino-4-(5-chloro-2-fluorophenyl)-N-[4-[6-(2-methoxyethoxy)-1,3-benzothiazol-2-yl]-1,1-dioxothian-4-yl]butanamide
SMILESCOCCOc1ccc2nc(C3(NC(=O)C[C@H](N)Cc4cc(Cl)ccc4F)CCS(=O)(=O)CC3)sc2c1
InChIInChI=1S/C25H29ClFN3O5S2/c1-34-8-9-35-19-3-5-21-22(15-19)36-24(29-21)25(6-10-37(32,33)11-7-25)30-23(31)14-18(28)13-16-12-17(26)2-4-20(16)27/h2-5,12,15,18H,6-11,13-14,28H2,1H3,(H,30,31)/t18-/m1/s1
InChIKeyNNPQTJRIAUTXFQ-GOSISDBHSA-N
XLogP3.59
TPSA120.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.11
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-4-(5-chloro-2-fluorophenyl)-N-[4-[6-(2-methoxyethoxy)-1,3-benzothiazol-2-yl]-1,1-dioxothian-4-yl]butanamide?
The IUPAC name of (3R)-3-amino-4-(5-chloro-2-fluorophenyl)-N-[4-[6-(2-methoxyethoxy)-1,3-benzothiazol-2-yl]-1,1-dioxothian-4-yl]butanamide (CID 44590183) is (3R)-3-amino-4-(5-chloro-2-fluorophenyl)-N-[4-[6-(2-methoxyethoxy)-1,3-benzothiazol-2-yl]-1,1-dioxothian-4-yl]butanamide.
What is the SMILES notation for (3R)-3-amino-4-(5-chloro-2-fluorophenyl)-N-[4-[6-(2-methoxyethoxy)-1,3-benzothiazol-2-yl]-1,1-dioxothian-4-yl]butanamide?
The canonical SMILES for (3R)-3-amino-4-(5-chloro-2-fluorophenyl)-N-[4-[6-(2-methoxyethoxy)-1,3-benzothiazol-2-yl]-1,1-dioxothian-4-yl]butanamide is COCCOc1ccc2nc(C3(NC(=O)C[C@H](N)Cc4cc(Cl)ccc4F)CCS(=O)(=O)CC3)sc2c1.
What is the InChIKey of (3R)-3-amino-4-(5-chloro-2-fluorophenyl)-N-[4-[6-(2-methoxyethoxy)-1,3-benzothiazol-2-yl]-1,1-dioxothian-4-yl]butanamide?
The InChIKey is NNPQTJRIAUTXFQ-GOSISDBHSA-N. The full InChI is InChI=1S/C25H29ClFN3O5S2/c1-34-8-9-35-19-3-5-21-22(15-19)36-24(29-21)25(6-10-37(32,33)11-7-25)30-23(31)14-18(28)13-16-12-17(26)2-4-20(16)27/h2-5,12,15,18H,6-11,13-14,28H2,1H3,(H,30,31)/t18-/m1/s1.
What are the key properties of (3R)-3-amino-4-(5-chloro-2-fluorophenyl)-N-[4-[6-(2-methoxyethoxy)-1,3-benzothiazol-2-yl]-1,1-dioxothian-4-yl]butanamide?
(3R)-3-amino-4-(5-chloro-2-fluorophenyl)-N-[4-[6-(2-methoxyethoxy)-1,3-benzothiazol-2-yl]-1,1-dioxothian-4-yl]butanamide has a molecular weight of 570.11 g/mol, XLogP of 3.59, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-4-(5-chloro-2-fluorophenyl)-N-[4-[6-(2-methoxyethoxy)-1,3-benzothiazol-2-yl]-1,1-dioxothian-4-yl]butanamide is sourced from PubChem (CID 44590183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).