N-[2-(cyclopropylamino)-2-oxoethyl]-2-[(4-fluorophenyl)methylsulfonyl]-2-[5-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]acetamide

C26H22F2N4O4S2 — CID 122681667

IUPACN-[2-(cyclopropylamino)-2-oxoethyl]-2-[(4-fluorophenyl)methylsulfonyl]-2-[5-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]acetamide
SMILESO=C(CNC(=O)C(c1nc2cc(-c3ccc(F)nc3)ccc2s1)S(=O)(=O)Cc1ccc(F)cc1)NC1CC1
InChIInChI=1S/C26H22F2N4O4S2/c27-18-5-1-15(2-6-18)14-38(35,36)24(25(34)30-13-23(33)31-19-7-8-19)26-32-20-11-16(3-9-21(20)37-26)17-4-10-22(28)29-12-17/h1-6,9-12,19,24H,7-8,13-14H2,(H,30,34)(H,31,33)
InChIKeyRVQKUIMSWGVWCD-UHFFFAOYSA-N
MW556.62 g/mol
LogP3.69
Rot. Bonds9

About N-[2-(cyclopropylamino)-2-oxoethyl]-2-[(4-fluorophenyl)methylsulfonyl]-2-[5-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]acetamide

N-[2-(cyclopropylamino)-2-oxoethyl]-2-[(4-fluorophenyl)methylsulfonyl]-2-[5-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]acetamide (PubChem CID 122681667) has the molecular formula C26H22F2N4O4S2 and a molecular weight of 556.62 g/mol. Its IUPAC name is N-[2-(cyclopropylamino)-2-oxoethyl]-2-[(4-fluorophenyl)methylsulfonyl]-2-[5-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[2-(cyclopropylamino)-2-oxoethyl]-2-[(4-fluorophenyl)methylsulfonyl]-2-[5-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]acetamide
PubChem CID122681667
Molecular FormulaC26H22F2N4O4S2
Molecular Weight556.62 g/mol
Exact Mass556.11
IUPAC NameN-[2-(cyclopropylamino)-2-oxoethyl]-2-[(4-fluorophenyl)methylsulfonyl]-2-[5-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]acetamide
SMILESO=C(CNC(=O)C(c1nc2cc(-c3ccc(F)nc3)ccc2s1)S(=O)(=O)Cc1ccc(F)cc1)NC1CC1
InChIInChI=1S/C26H22F2N4O4S2/c27-18-5-1-15(2-6-18)14-38(35,36)24(25(34)30-13-23(33)31-19-7-8-19)26-32-20-11-16(3-9-21(20)37-26)17-4-10-22(28)29-12-17/h1-6,9-12,19,24H,7-8,13-14H2,(H,30,34)(H,31,33)
InChIKeyRVQKUIMSWGVWCD-UHFFFAOYSA-N
XLogP3.69
TPSA118.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.62
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[(4-fluorophenyl)methylsulfonyl]-2-[5-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]acetamide?
The IUPAC name of N-[2-(cyclopropylamino)-2-oxoethyl]-2-[(4-fluorophenyl)methylsulfonyl]-2-[5-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]acetamide (CID 122681667) is N-[2-(cyclopropylamino)-2-oxoethyl]-2-[(4-fluorophenyl)methylsulfonyl]-2-[5-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]acetamide.
What is the SMILES notation for N-[2-(cyclopropylamino)-2-oxoethyl]-2-[(4-fluorophenyl)methylsulfonyl]-2-[5-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]acetamide?
The canonical SMILES for N-[2-(cyclopropylamino)-2-oxoethyl]-2-[(4-fluorophenyl)methylsulfonyl]-2-[5-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]acetamide is O=C(CNC(=O)C(c1nc2cc(-c3ccc(F)nc3)ccc2s1)S(=O)(=O)Cc1ccc(F)cc1)NC1CC1.
What is the InChIKey of N-[2-(cyclopropylamino)-2-oxoethyl]-2-[(4-fluorophenyl)methylsulfonyl]-2-[5-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]acetamide?
The InChIKey is RVQKUIMSWGVWCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F2N4O4S2/c27-18-5-1-15(2-6-18)14-38(35,36)24(25(34)30-13-23(33)31-19-7-8-19)26-32-20-11-16(3-9-21(20)37-26)17-4-10-22(28)29-12-17/h1-6,9-12,19,24H,7-8,13-14H2,(H,30,34)(H,31,33).
What are the key properties of N-[2-(cyclopropylamino)-2-oxoethyl]-2-[(4-fluorophenyl)methylsulfonyl]-2-[5-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]acetamide?
N-[2-(cyclopropylamino)-2-oxoethyl]-2-[(4-fluorophenyl)methylsulfonyl]-2-[5-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]acetamide has a molecular weight of 556.62 g/mol, XLogP of 3.69, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclopropylamino)-2-oxoethyl]-2-[(4-fluorophenyl)methylsulfonyl]-2-[5-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]acetamide is sourced from PubChem (CID 122681667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).