2-[6-[4-(benzylcarbamoylamino)phenyl]-5-fluoro-1,3-benzothiazol-2-yl]-N-[2-(cyclopropylamino)-2-oxoethyl]-2-(3,3,3-trifluoropropylsulfonyl)acetamide

C31H29F4N5O5S2 — CID 137375034

IUPAC2-[6-[4-(benzylcarbamoylamino)phenyl]-5-fluoro-1,3-benzothiazol-2-yl]-N-[2-(cyclopropylamino)-2-oxoethyl]-2-(3,3,3-trifluoropropylsulfonyl)acetamide
SMILESO=C(CNC(=O)C(c1nc2cc(F)c(-c3ccc(NC(=O)NCc4ccccc4)cc3)cc2s1)S(=O)(=O)CCC(F)(F)F)NC1CC1
InChIInChI=1S/C31H29F4N5O5S2/c32-23-15-24-25(14-22(23)19-6-8-21(9-7-19)39-30(43)37-16-18-4-2-1-3-5-18)46-29(40-24)27(47(44,45)13-12-31(33,34)35)28(42)36-17-26(41)38-20-10-11-20/h1-9,14-15,20,27H,10-13,16-17H2,(H,36,42)(H,38,41)(H2,37,39,43)
InChIKeyFDRVTVUBEHSRKZ-UHFFFAOYSA-N
MW691.73 g/mol
LogP5.23
Rot. Bonds12

About 2-[6-[4-(benzylcarbamoylamino)phenyl]-5-fluoro-1,3-benzothiazol-2-yl]-N-[2-(cyclopropylamino)-2-oxoethyl]-2-(3,3,3-trifluoropropylsulfonyl)acetamide

2-[6-[4-(benzylcarbamoylamino)phenyl]-5-fluoro-1,3-benzothiazol-2-yl]-N-[2-(cyclopropylamino)-2-oxoethyl]-2-(3,3,3-trifluoropropylsulfonyl)acetamide (PubChem CID 137375034) has the molecular formula C31H29F4N5O5S2 and a molecular weight of 691.73 g/mol. Its IUPAC name is 2-[6-[4-(benzylcarbamoylamino)phenyl]-5-fluoro-1,3-benzothiazol-2-yl]-N-[2-(cyclopropylamino)-2-oxoethyl]-2-(3,3,3-trifluoropropylsulfonyl)acetamide.

Molecular Properties

Compound Name2-[6-[4-(benzylcarbamoylamino)phenyl]-5-fluoro-1,3-benzothiazol-2-yl]-N-[2-(cyclopropylamino)-2-oxoethyl]-2-(3,3,3-trifluoropropylsulfonyl)acetamide
PubChem CID137375034
Molecular FormulaC31H29F4N5O5S2
Molecular Weight691.73 g/mol
Exact Mass691.15
IUPAC Name2-[6-[4-(benzylcarbamoylamino)phenyl]-5-fluoro-1,3-benzothiazol-2-yl]-N-[2-(cyclopropylamino)-2-oxoethyl]-2-(3,3,3-trifluoropropylsulfonyl)acetamide
SMILESO=C(CNC(=O)C(c1nc2cc(F)c(-c3ccc(NC(=O)NCc4ccccc4)cc3)cc2s1)S(=O)(=O)CCC(F)(F)F)NC1CC1
InChIInChI=1S/C31H29F4N5O5S2/c32-23-15-24-25(14-22(23)19-6-8-21(9-7-19)39-30(43)37-16-18-4-2-1-3-5-18)46-29(40-24)27(47(44,45)13-12-31(33,34)35)28(42)36-17-26(41)38-20-10-11-20/h1-9,14-15,20,27H,10-13,16-17H2,(H,36,42)(H,38,41)(H2,37,39,43)
InChIKeyFDRVTVUBEHSRKZ-UHFFFAOYSA-N
XLogP5.23
TPSA146.36 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.73
LogP ≤ 55.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 2-[6-[4-(benzylcarbamoylamino)phenyl]-5-fluoro-1,3-benzothiazol-2-yl]-N-[2-(cyclopropylamino)-2-oxoethyl]-2-(3,3,3-trifluoropropylsulfonyl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-(benzylcarbamoylamino)phenyl]-5-fluoro-1,3-benzothiazol-2-yl]-N-[2-(cyclopropylamino)-2-oxoethyl]-2-(3,3,3-trifluoropropylsulfonyl)acetamide?
The IUPAC name of 2-[6-[4-(benzylcarbamoylamino)phenyl]-5-fluoro-1,3-benzothiazol-2-yl]-N-[2-(cyclopropylamino)-2-oxoethyl]-2-(3,3,3-trifluoropropylsulfonyl)acetamide (CID 137375034) is 2-[6-[4-(benzylcarbamoylamino)phenyl]-5-fluoro-1,3-benzothiazol-2-yl]-N-[2-(cyclopropylamino)-2-oxoethyl]-2-(3,3,3-trifluoropropylsulfonyl)acetamide.
What is the SMILES notation for 2-[6-[4-(benzylcarbamoylamino)phenyl]-5-fluoro-1,3-benzothiazol-2-yl]-N-[2-(cyclopropylamino)-2-oxoethyl]-2-(3,3,3-trifluoropropylsulfonyl)acetamide?
The canonical SMILES for 2-[6-[4-(benzylcarbamoylamino)phenyl]-5-fluoro-1,3-benzothiazol-2-yl]-N-[2-(cyclopropylamino)-2-oxoethyl]-2-(3,3,3-trifluoropropylsulfonyl)acetamide is O=C(CNC(=O)C(c1nc2cc(F)c(-c3ccc(NC(=O)NCc4ccccc4)cc3)cc2s1)S(=O)(=O)CCC(F)(F)F)NC1CC1.
What is the InChIKey of 2-[6-[4-(benzylcarbamoylamino)phenyl]-5-fluoro-1,3-benzothiazol-2-yl]-N-[2-(cyclopropylamino)-2-oxoethyl]-2-(3,3,3-trifluoropropylsulfonyl)acetamide?
The InChIKey is FDRVTVUBEHSRKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F4N5O5S2/c32-23-15-24-25(14-22(23)19-6-8-21(9-7-19)39-30(43)37-16-18-4-2-1-3-5-18)46-29(40-24)27(47(44,45)13-12-31(33,34)35)28(42)36-17-26(41)38-20-10-11-20/h1-9,14-15,20,27H,10-13,16-17H2,(H,36,42)(H,38,41)(H2,37,39,43).
What are the key properties of 2-[6-[4-(benzylcarbamoylamino)phenyl]-5-fluoro-1,3-benzothiazol-2-yl]-N-[2-(cyclopropylamino)-2-oxoethyl]-2-(3,3,3-trifluoropropylsulfonyl)acetamide?
2-[6-[4-(benzylcarbamoylamino)phenyl]-5-fluoro-1,3-benzothiazol-2-yl]-N-[2-(cyclopropylamino)-2-oxoethyl]-2-(3,3,3-trifluoropropylsulfonyl)acetamide has a molecular weight of 691.73 g/mol, XLogP of 5.23, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[4-(benzylcarbamoylamino)phenyl]-5-fluoro-1,3-benzothiazol-2-yl]-N-[2-(cyclopropylamino)-2-oxoethyl]-2-(3,3,3-trifluoropropylsulfonyl)acetamide is sourced from PubChem (CID 137375034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).