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

C25H29ClFN3O4S — CID 44590184

IUPAC(3R)-3-amino-4-(5-chloro-2-fluorophenyl)-N-[4-[6-(2-methoxyethoxy)-1,3-benzothiazol-2-yl]oxan-4-yl]butanamide
SMILESCOCCOc1ccc2nc(C3(NC(=O)C[C@H](N)Cc4cc(Cl)ccc4F)CCOCC3)sc2c1
InChIInChI=1S/C25H29ClFN3O4S/c1-32-10-11-34-19-3-5-21-22(15-19)35-24(29-21)25(6-8-33-9-7-25)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
InChIKeyNXGVIDAYNDDLLI-GOSISDBHSA-N
MW522.04 g/mol
LogP4.20
Rot. Bonds10

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

(3R)-3-amino-4-(5-chloro-2-fluorophenyl)-N-[4-[6-(2-methoxyethoxy)-1,3-benzothiazol-2-yl]oxan-4-yl]butanamide (PubChem CID 44590184) has the molecular formula C25H29ClFN3O4S and a molecular weight of 522.04 g/mol. Its IUPAC name is (3R)-3-amino-4-(5-chloro-2-fluorophenyl)-N-[4-[6-(2-methoxyethoxy)-1,3-benzothiazol-2-yl]oxan-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]oxan-4-yl]butanamide
PubChem CID44590184
Molecular FormulaC25H29ClFN3O4S
Molecular Weight522.04 g/mol
Exact Mass521.16
IUPAC Name(3R)-3-amino-4-(5-chloro-2-fluorophenyl)-N-[4-[6-(2-methoxyethoxy)-1,3-benzothiazol-2-yl]oxan-4-yl]butanamide
SMILESCOCCOc1ccc2nc(C3(NC(=O)C[C@H](N)Cc4cc(Cl)ccc4F)CCOCC3)sc2c1
InChIInChI=1S/C25H29ClFN3O4S/c1-32-10-11-34-19-3-5-21-22(15-19)35-24(29-21)25(6-8-33-9-7-25)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
InChIKeyNXGVIDAYNDDLLI-GOSISDBHSA-N
XLogP4.20
TPSA95.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.04
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[(2S)-2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-2-cyclopentylacetyl]amino]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-6-(dimethylamino)hexanamide
CID 132281914
(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
(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
(3R)-3-amino-N-[4-[6-(2-morpholin-4-ylethoxy)-1,3-benzothiazol-2-yl]-1,1-dioxothian-4-yl]-4-(2,4,5-trifluorophenyl)butanamide
CID 44590185
N-[1-(3,4-Dichloro-benzyl)-piperidin-4-yl]-2-(6-ethoxy-benzothiazol-2-ylsulfanyl)-acetamide
CID 11113940
(2S)-6-amino-2-[[(2S)-2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-2-cyclopentylacetyl]amino]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]hexanamide
CID 142442708
N-[2-(4-chlorophenyl)ethyl]-1-(6-ethoxy-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
CID 16011022
(3R)-3-amino-4-(2,4,5-trifluorophenyl)-N-{4-[6-(2-methoxyethoxy)benzothiazol-2-yl]tetrahydropyran-4-yl}butanamide
CID 25110685
(3R)-3-amino-4-(2-fluorophenyl)-N-[4-(6-methoxy-1,3-benzothiazol-2-yl)-1,1-dioxothian-4-yl]butanamide
CID 44589987
(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
3-amino-N-[4-[6-(2-methoxyethoxy)-1,3-benzothiazol-2-yl]oxan-4-yl]-4-(2,4,5-trifluorophenyl)butanamide
CID 90791036
[2-[6-[1-(2,6-Dichloro-3-fluorophenyl)ethoxy]-1,3-benzothiazol-2-yl]-2-morpholin-4-ylethyl] carbamate
CID 68514128

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]oxan-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]oxan-4-yl]butanamide (CID 44590184) is (3R)-3-amino-4-(5-chloro-2-fluorophenyl)-N-[4-[6-(2-methoxyethoxy)-1,3-benzothiazol-2-yl]oxan-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]oxan-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]oxan-4-yl]butanamide is COCCOc1ccc2nc(C3(NC(=O)C[C@H](N)Cc4cc(Cl)ccc4F)CCOCC3)sc2c1.
What is the InChIKey of (3R)-3-amino-4-(5-chloro-2-fluorophenyl)-N-[4-[6-(2-methoxyethoxy)-1,3-benzothiazol-2-yl]oxan-4-yl]butanamide?
The InChIKey is NXGVIDAYNDDLLI-GOSISDBHSA-N. The full InChI is InChI=1S/C25H29ClFN3O4S/c1-32-10-11-34-19-3-5-21-22(15-19)35-24(29-21)25(6-8-33-9-7-25)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]oxan-4-yl]butanamide?
(3R)-3-amino-4-(5-chloro-2-fluorophenyl)-N-[4-[6-(2-methoxyethoxy)-1,3-benzothiazol-2-yl]oxan-4-yl]butanamide has a molecular weight of 522.04 g/mol, XLogP of 4.20, 10 rotatable bonds, 2 hydrogen bond donors, and 7 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]oxan-4-yl]butanamide is sourced from PubChem (CID 44590184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).