N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-(2-oxo-1H-pyrimidin-5-yl)-1,3-benzothiazol-2-yl]-2-propan-2-ylsulfonylacetamide

C21H22FN5O5S2 — CID 137375065

About N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-(2-oxo-1H-pyrimidin-5-yl)-1,3-benzothiazol-2-yl]-2-propan-2-ylsulfonylacetamide

N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-(2-oxo-1H-pyrimidin-5-yl)-1,3-benzothiazol-2-yl]-2-propan-2-ylsulfonylacetamide (PubChem CID 137375065) has the molecular formula C21H22FN5O5S2 and a molecular weight of 507.57 g/mol. Its IUPAC name is N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-(2-oxo-1H-pyrimidin-5-yl)-1,3-benzothiazol-2-yl]-2-propan-2-ylsulfonylacetamide.

Molecular Properties

• Compound Name: N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-(2-oxo-1H-pyrimidin-5-yl)-1,3-benzothiazol-2-yl]-2-propan-2-ylsulfonylacetamide
• PubChem CID: 137375065
• Molecular Formula: C21H22FN5O5S2
• Molecular Weight: 507.57 g/mol
• Exact Mass: 507.10
• IUPAC Name: N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-(2-oxo-1H-pyrimidin-5-yl)-1,3-benzothiazol-2-yl]-2-propan-2-ylsulfonylacetamide
• SMILES: CC(C)S(=O)(=O)C(C(=O)NCC(=O)NC1CC1)c1nc2cc(F)c(-c3cnc(=O)[nH]c3)cc2s1
• InChI: InChI=1S/C21H22FN5O5S2/c1-10(2)34(31,32)18(19(29)23-9-17(28)26-12-3-4-12)20-27-15-6-14(22)13(5-16(15)33-20)11-7-24-21(30)25-8-11/h5-8,10,12,18H,3-4,9H2,1-2H3,(H,23,29)(H,26,28)(H,24,25,30)
• InChIKey: SDSNBDNWDUAELT-UHFFFAOYSA-N
• XLogP: 1.44
• TPSA: 150.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.57
LogP ≤ 5	1.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-(2-oxo-1H-pyrimidin-5-yl)-1,3-benzothiazol-2-yl]-2-propan-2-ylsulfonylacetamide?

The IUPAC name of N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-(2-oxo-1H-pyrimidin-5-yl)-1,3-benzothiazol-2-yl]-2-propan-2-ylsulfonylacetamide (CID 137375065) is N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-(2-oxo-1H-pyrimidin-5-yl)-1,3-benzothiazol-2-yl]-2-propan-2-ylsulfonylacetamide.

What is the SMILES notation for N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-(2-oxo-1H-pyrimidin-5-yl)-1,3-benzothiazol-2-yl]-2-propan-2-ylsulfonylacetamide?

The canonical SMILES for N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-(2-oxo-1H-pyrimidin-5-yl)-1,3-benzothiazol-2-yl]-2-propan-2-ylsulfonylacetamide is CC(C)S(=O)(=O)C(C(=O)NCC(=O)NC1CC1)c1nc2cc(F)c(-c3cnc(=O)[nH]c3)cc2s1.

What is the InChIKey of N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-(2-oxo-1H-pyrimidin-5-yl)-1,3-benzothiazol-2-yl]-2-propan-2-ylsulfonylacetamide?

The InChIKey is SDSNBDNWDUAELT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5O5S2/c1-10(2)34(31,32)18(19(29)23-9-17(28)26-12-3-4-12)20-27-15-6-14(22)13(5-16(15)33-20)11-7-24-21(30)25-8-11/h5-8,10,12,18H,3-4,9H2,1-2H3,(H,23,29)(H,26,28)(H,24,25,30).

What are the key properties of N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-(2-oxo-1H-pyrimidin-5-yl)-1,3-benzothiazol-2-yl]-2-propan-2-ylsulfonylacetamide?

N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-(2-oxo-1H-pyrimidin-5-yl)-1,3-benzothiazol-2-yl]-2-propan-2-ylsulfonylacetamide has a molecular weight of 507.57 g/mol, XLogP of 1.44, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-(2-oxo-1H-pyrimidin-5-yl)-1,3-benzothiazol-2-yl]-2-propan-2-ylsulfonylacetamide is sourced from PubChem (CID 137375065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).