N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-(2-cyclopropylpyrimidin-5-yl)-6-fluoro-1,3-benzothiazol-2-yl]-2-(3-oxopropylsulfonyl)acetamide

C24H24FN5O5S2 — CID 137394747

About N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-(2-cyclopropylpyrimidin-5-yl)-6-fluoro-1,3-benzothiazol-2-yl]-2-(3-oxopropylsulfonyl)acetamide

N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-(2-cyclopropylpyrimidin-5-yl)-6-fluoro-1,3-benzothiazol-2-yl]-2-(3-oxopropylsulfonyl)acetamide (PubChem CID 137394747) has the molecular formula C24H24FN5O5S2 and a molecular weight of 545.62 g/mol. Its IUPAC name is N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-(2-cyclopropylpyrimidin-5-yl)-6-fluoro-1,3-benzothiazol-2-yl]-2-(3-oxopropylsulfonyl)acetamide.

Molecular Properties

• Compound Name: N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-(2-cyclopropylpyrimidin-5-yl)-6-fluoro-1,3-benzothiazol-2-yl]-2-(3-oxopropylsulfonyl)acetamide
• PubChem CID: 137394747
• Molecular Formula: C24H24FN5O5S2
• Molecular Weight: 545.62 g/mol
• Exact Mass: 545.12
• IUPAC Name: N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-(2-cyclopropylpyrimidin-5-yl)-6-fluoro-1,3-benzothiazol-2-yl]-2-(3-oxopropylsulfonyl)acetamide
• SMILES: O=CCCS(=O)(=O)C(C(=O)NCC(=O)NC1CC1)c1nc2cc(-c3cnc(C4CC4)nc3)c(F)cc2s1
• InChI: InChI=1S/C24H24FN5O5S2/c25-17-9-19-18(8-16(17)14-10-26-22(27-11-14)13-2-3-13)30-24(36-19)21(37(34,35)7-1-6-31)23(33)28-12-20(32)29-15-4-5-15/h6,8-11,13,15,21H,1-5,7,12H2,(H,28,33)(H,29,32)
• InChIKey: HCXGVZFDGFEMHI-UHFFFAOYSA-N
• XLogP: 2.21
• TPSA: 148.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.62
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-(2-cyclopropylpyrimidin-5-yl)-6-fluoro-1,3-benzothiazol-2-yl]-2-(3-oxopropylsulfonyl)acetamide?

The IUPAC name of N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-(2-cyclopropylpyrimidin-5-yl)-6-fluoro-1,3-benzothiazol-2-yl]-2-(3-oxopropylsulfonyl)acetamide (CID 137394747) is N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-(2-cyclopropylpyrimidin-5-yl)-6-fluoro-1,3-benzothiazol-2-yl]-2-(3-oxopropylsulfonyl)acetamide.

What is the SMILES notation for N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-(2-cyclopropylpyrimidin-5-yl)-6-fluoro-1,3-benzothiazol-2-yl]-2-(3-oxopropylsulfonyl)acetamide?

The canonical SMILES for N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-(2-cyclopropylpyrimidin-5-yl)-6-fluoro-1,3-benzothiazol-2-yl]-2-(3-oxopropylsulfonyl)acetamide is O=CCCS(=O)(=O)C(C(=O)NCC(=O)NC1CC1)c1nc2cc(-c3cnc(C4CC4)nc3)c(F)cc2s1.

What is the InChIKey of N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-(2-cyclopropylpyrimidin-5-yl)-6-fluoro-1,3-benzothiazol-2-yl]-2-(3-oxopropylsulfonyl)acetamide?

The InChIKey is HCXGVZFDGFEMHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN5O5S2/c25-17-9-19-18(8-16(17)14-10-26-22(27-11-14)13-2-3-13)30-24(36-19)21(37(34,35)7-1-6-31)23(33)28-12-20(32)29-15-4-5-15/h6,8-11,13,15,21H,1-5,7,12H2,(H,28,33)(H,29,32).

What are the key properties of N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-(2-cyclopropylpyrimidin-5-yl)-6-fluoro-1,3-benzothiazol-2-yl]-2-(3-oxopropylsulfonyl)acetamide?

N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-(2-cyclopropylpyrimidin-5-yl)-6-fluoro-1,3-benzothiazol-2-yl]-2-(3-oxopropylsulfonyl)acetamide has a molecular weight of 545.62 g/mol, XLogP of 2.21, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-(2-cyclopropylpyrimidin-5-yl)-6-fluoro-1,3-benzothiazol-2-yl]-2-(3-oxopropylsulfonyl)acetamide is sourced from PubChem (CID 137394747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).