benzyl 2-[5-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-2-oxo-1-propylsulfonylethyl]-6-fluoro-1,3-benzothiazol-5-yl]-2-pyridinyl]acetate

C31H31FN4O6S2 — CID 158604962

IUPACbenzyl 2-[5-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-2-oxo-1-propylsulfonylethyl]-6-fluoro-1,3-benzothiazol-5-yl]-2-pyridinyl]acetate
SMILESCCCS(=O)(=O)C(C(=O)NCC(=O)NC1CC1)c1nc2cc(-c3ccc(CC(=O)OCc4ccccc4)nc3)c(F)cc2s1
InChIInChI=1S/C31H31FN4O6S2/c1-2-12-44(40,41)29(30(39)34-17-27(37)35-21-10-11-21)31-36-25-14-23(24(32)15-26(25)43-31)20-8-9-22(33-16-20)13-28(38)42-18-19-6-4-3-5-7-19/h3-9,14-16,21,29H,2,10-13,17-18H2,1H3,(H,34,39)(H,35,37)
InChIKeyHWCIXLMYHSGKGR-UHFFFAOYSA-N
MW638.74 g/mol
LogP4.04
Rot. Bonds13

About benzyl 2-[5-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-2-oxo-1-propylsulfonylethyl]-6-fluoro-1,3-benzothiazol-5-yl]-2-pyridinyl]acetate

benzyl 2-[5-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-2-oxo-1-propylsulfonylethyl]-6-fluoro-1,3-benzothiazol-5-yl]-2-pyridinyl]acetate (PubChem CID 158604962) has the molecular formula C31H31FN4O6S2 and a molecular weight of 638.74 g/mol. Its IUPAC name is benzyl 2-[5-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-2-oxo-1-propylsulfonylethyl]-6-fluoro-1,3-benzothiazol-5-yl]-2-pyridinyl]acetate.

Molecular Properties

Compound Namebenzyl 2-[5-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-2-oxo-1-propylsulfonylethyl]-6-fluoro-1,3-benzothiazol-5-yl]-2-pyridinyl]acetate
PubChem CID158604962
Molecular FormulaC31H31FN4O6S2
Molecular Weight638.74 g/mol
Exact Mass638.17
IUPAC Namebenzyl 2-[5-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-2-oxo-1-propylsulfonylethyl]-6-fluoro-1,3-benzothiazol-5-yl]-2-pyridinyl]acetate
SMILESCCCS(=O)(=O)C(C(=O)NCC(=O)NC1CC1)c1nc2cc(-c3ccc(CC(=O)OCc4ccccc4)nc3)c(F)cc2s1
InChIInChI=1S/C31H31FN4O6S2/c1-2-12-44(40,41)29(30(39)34-17-27(37)35-21-10-11-21)31-36-25-14-23(24(32)15-26(25)43-31)20-8-9-22(33-16-20)13-28(38)42-18-19-6-4-3-5-7-19/h3-9,14-16,21,29H,2,10-13,17-18H2,1H3,(H,34,39)(H,35,37)
InChIKeyHWCIXLMYHSGKGR-UHFFFAOYSA-N
XLogP4.04
TPSA144.42 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500638.74
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze benzyl 2-[5-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-2-oxo-1-propylsulfonylethyl]-6-fluoro-1,3-benzothiazol-5-yl]-2-pyridinyl]acetate with MolForge

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Related Compounds

N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-(2-methoxyethylsulfonyl)acetamide
CID 118226885
2-[5-(2-methoxy-4-pyridinyl)-1,3-benzothiazol-2-yl]-2-methylsulfonyl-N-(2-sulfamoylethyl)acetamide
CID 89962144
US10173991, Example 8
CID 91824172
US10173991, Example 550
CID 122681792
US10173991, Example 551
CID 122681805
US10173991, Example 553
CID 122681864
US10173991, Example 552
CID 122681870
US10173991, Example 377
CID 122682085
US10173991, Example 555
CID 122682371
US10173991, Example 9
CID 137394595
US10173991, Example 11
CID 137394596
US10173991, Example 48
CID 137394599

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[5-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-2-oxo-1-propylsulfonylethyl]-6-fluoro-1,3-benzothiazol-5-yl]-2-pyridinyl]acetate?
The IUPAC name of benzyl 2-[5-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-2-oxo-1-propylsulfonylethyl]-6-fluoro-1,3-benzothiazol-5-yl]-2-pyridinyl]acetate (CID 158604962) is benzyl 2-[5-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-2-oxo-1-propylsulfonylethyl]-6-fluoro-1,3-benzothiazol-5-yl]-2-pyridinyl]acetate.
What is the SMILES notation for benzyl 2-[5-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-2-oxo-1-propylsulfonylethyl]-6-fluoro-1,3-benzothiazol-5-yl]-2-pyridinyl]acetate?
The canonical SMILES for benzyl 2-[5-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-2-oxo-1-propylsulfonylethyl]-6-fluoro-1,3-benzothiazol-5-yl]-2-pyridinyl]acetate is CCCS(=O)(=O)C(C(=O)NCC(=O)NC1CC1)c1nc2cc(-c3ccc(CC(=O)OCc4ccccc4)nc3)c(F)cc2s1.
What is the InChIKey of benzyl 2-[5-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-2-oxo-1-propylsulfonylethyl]-6-fluoro-1,3-benzothiazol-5-yl]-2-pyridinyl]acetate?
The InChIKey is HWCIXLMYHSGKGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31FN4O6S2/c1-2-12-44(40,41)29(30(39)34-17-27(37)35-21-10-11-21)31-36-25-14-23(24(32)15-26(25)43-31)20-8-9-22(33-16-20)13-28(38)42-18-19-6-4-3-5-7-19/h3-9,14-16,21,29H,2,10-13,17-18H2,1H3,(H,34,39)(H,35,37).
What are the key properties of benzyl 2-[5-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-2-oxo-1-propylsulfonylethyl]-6-fluoro-1,3-benzothiazol-5-yl]-2-pyridinyl]acetate?
benzyl 2-[5-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-2-oxo-1-propylsulfonylethyl]-6-fluoro-1,3-benzothiazol-5-yl]-2-pyridinyl]acetate has a molecular weight of 638.74 g/mol, XLogP of 4.04, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[5-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-2-oxo-1-propylsulfonylethyl]-6-fluoro-1,3-benzothiazol-5-yl]-2-pyridinyl]acetate is sourced from PubChem (CID 158604962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).