N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-(6-fluoro-3-pyridinyl)-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-2-(2-methoxyethylsulfonyl)acetamide

C23H22F4N4O5S2 — CID 122681613

IUPACN-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-(6-fluoro-3-pyridinyl)-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-2-(2-methoxyethylsulfonyl)acetamide
SMILESCOCCS(=O)(=O)C(C(=O)NCC(=O)NC1CC1)c1nc2cc(C(F)(F)F)c(-c3ccc(F)nc3)cc2s1
InChIInChI=1S/C23H22F4N4O5S2/c1-36-6-7-38(34,35)20(21(33)29-11-19(32)30-13-3-4-13)22-31-16-9-15(23(25,26)27)14(8-17(16)37-22)12-2-5-18(24)28-10-12/h2,5,8-10,13,20H,3-4,6-7,11H2,1H3,(H,29,33)(H,30,32)
InChIKeyTZLCYSJYJNFKSO-UHFFFAOYSA-N
MW574.58 g/mol
LogP3.01
Rot. Bonds10

About N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-(6-fluoro-3-pyridinyl)-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-2-(2-methoxyethylsulfonyl)acetamide

N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-(6-fluoro-3-pyridinyl)-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-2-(2-methoxyethylsulfonyl)acetamide (PubChem CID 122681613) has the molecular formula C23H22F4N4O5S2 and a molecular weight of 574.58 g/mol. Its IUPAC name is N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-(6-fluoro-3-pyridinyl)-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-2-(2-methoxyethylsulfonyl)acetamide.

Molecular Properties

Compound NameN-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-(6-fluoro-3-pyridinyl)-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-2-(2-methoxyethylsulfonyl)acetamide
PubChem CID122681613
Molecular FormulaC23H22F4N4O5S2
Molecular Weight574.58 g/mol
Exact Mass574.10
IUPAC NameN-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-(6-fluoro-3-pyridinyl)-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-2-(2-methoxyethylsulfonyl)acetamide
SMILESCOCCS(=O)(=O)C(C(=O)NCC(=O)NC1CC1)c1nc2cc(C(F)(F)F)c(-c3ccc(F)nc3)cc2s1
InChIInChI=1S/C23H22F4N4O5S2/c1-36-6-7-38(34,35)20(21(33)29-11-19(32)30-13-3-4-13)22-31-16-9-15(23(25,26)27)14(8-17(16)37-22)12-2-5-18(24)28-10-12/h2,5,8-10,13,20H,3-4,6-7,11H2,1H3,(H,29,33)(H,30,32)
InChIKeyTZLCYSJYJNFKSO-UHFFFAOYSA-N
XLogP3.01
TPSA127.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.58
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-(6-fluoro-3-pyridinyl)-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-2-(2-methoxyethylsulfonyl)acetamide?
The IUPAC name of N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-(6-fluoro-3-pyridinyl)-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-2-(2-methoxyethylsulfonyl)acetamide (CID 122681613) is N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-(6-fluoro-3-pyridinyl)-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-2-(2-methoxyethylsulfonyl)acetamide.
What is the SMILES notation for N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-(6-fluoro-3-pyridinyl)-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-2-(2-methoxyethylsulfonyl)acetamide?
The canonical SMILES for N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-(6-fluoro-3-pyridinyl)-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-2-(2-methoxyethylsulfonyl)acetamide is COCCS(=O)(=O)C(C(=O)NCC(=O)NC1CC1)c1nc2cc(C(F)(F)F)c(-c3ccc(F)nc3)cc2s1.
What is the InChIKey of N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-(6-fluoro-3-pyridinyl)-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-2-(2-methoxyethylsulfonyl)acetamide?
The InChIKey is TZLCYSJYJNFKSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F4N4O5S2/c1-36-6-7-38(34,35)20(21(33)29-11-19(32)30-13-3-4-13)22-31-16-9-15(23(25,26)27)14(8-17(16)37-22)12-2-5-18(24)28-10-12/h2,5,8-10,13,20H,3-4,6-7,11H2,1H3,(H,29,33)(H,30,32).
What are the key properties of N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-(6-fluoro-3-pyridinyl)-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-2-(2-methoxyethylsulfonyl)acetamide?
N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-(6-fluoro-3-pyridinyl)-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-2-(2-methoxyethylsulfonyl)acetamide has a molecular weight of 574.58 g/mol, XLogP of 3.01, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-(6-fluoro-3-pyridinyl)-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-2-(2-methoxyethylsulfonyl)acetamide is sourced from PubChem (CID 122681613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).