N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-(3-methylphenyl)sulfonylacetamide

C26H23FN4O4S2 — CID 122681778

IUPACN-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-(3-methylphenyl)sulfonylacetamide
SMILESCc1cccc(S(=O)(=O)C(C(=O)NCC(=O)NC2CC2)c2nc3cc(-c4ccc(F)nc4)ccc3s2)c1
InChIInChI=1S/C26H23FN4O4S2/c1-15-3-2-4-19(11-15)37(34,35)24(25(33)29-14-23(32)30-18-7-8-18)26-31-20-12-16(5-9-21(20)36-26)17-6-10-22(27)28-13-17/h2-6,9-13,18,24H,7-8,14H2,1H3,(H,29,33)(H,30,32)
InChIKeyGYUWYVZVOMAZPW-UHFFFAOYSA-N
MW538.63 g/mol
LogP3.72
Rot. Bonds8

About N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-(3-methylphenyl)sulfonylacetamide

N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-(3-methylphenyl)sulfonylacetamide (PubChem CID 122681778) has the molecular formula C26H23FN4O4S2 and a molecular weight of 538.63 g/mol. Its IUPAC name is N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-(3-methylphenyl)sulfonylacetamide.

Molecular Properties

Compound NameN-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-(3-methylphenyl)sulfonylacetamide
PubChem CID122681778
Molecular FormulaC26H23FN4O4S2
Molecular Weight538.63 g/mol
Exact Mass538.11
IUPAC NameN-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-(3-methylphenyl)sulfonylacetamide
SMILESCc1cccc(S(=O)(=O)C(C(=O)NCC(=O)NC2CC2)c2nc3cc(-c4ccc(F)nc4)ccc3s2)c1
InChIInChI=1S/C26H23FN4O4S2/c1-15-3-2-4-19(11-15)37(34,35)24(25(33)29-14-23(32)30-18-7-8-18)26-31-20-12-16(5-9-21(20)36-26)17-6-10-22(27)28-13-17/h2-6,9-13,18,24H,7-8,14H2,1H3,(H,29,33)(H,30,32)
InChIKeyGYUWYVZVOMAZPW-UHFFFAOYSA-N
XLogP3.72
TPSA118.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.63
LogP ≤ 53.72
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-[5-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-(3-methylphenyl)sulfonylacetamide?
The IUPAC name of N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-(3-methylphenyl)sulfonylacetamide (CID 122681778) is N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-(3-methylphenyl)sulfonylacetamide.
What is the SMILES notation for N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-(3-methylphenyl)sulfonylacetamide?
The canonical SMILES for N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-(3-methylphenyl)sulfonylacetamide is Cc1cccc(S(=O)(=O)C(C(=O)NCC(=O)NC2CC2)c2nc3cc(-c4ccc(F)nc4)ccc3s2)c1.
What is the InChIKey of N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-(3-methylphenyl)sulfonylacetamide?
The InChIKey is GYUWYVZVOMAZPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN4O4S2/c1-15-3-2-4-19(11-15)37(34,35)24(25(33)29-14-23(32)30-18-7-8-18)26-31-20-12-16(5-9-21(20)36-26)17-6-10-22(27)28-13-17/h2-6,9-13,18,24H,7-8,14H2,1H3,(H,29,33)(H,30,32).
What are the key properties of N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-(3-methylphenyl)sulfonylacetamide?
N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-(3-methylphenyl)sulfonylacetamide has a molecular weight of 538.63 g/mol, XLogP of 3.72, 8 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-[5-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-(3-methylphenyl)sulfonylacetamide is sourced from PubChem (CID 122681778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).