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

C26H23F4N5O4S2 — CID 122681551

IUPACN-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-[3-(1H-pyrazol-5-yl)phenyl]-1,3-benzothiazol-2-yl]-2-(3,3,3-trifluoropropylsulfonyl)acetamide
SMILESO=C(CNC(=O)C(c1nc2cc(F)c(-c3cccc(-c4ccn[nH]4)c3)cc2s1)S(=O)(=O)CCC(F)(F)F)NC1CC1
InChIInChI=1S/C26H23F4N5O4S2/c27-18-12-20-21(11-17(18)14-2-1-3-15(10-14)19-6-8-32-35-19)40-25(34-20)23(41(38,39)9-7-26(28,29)30)24(37)31-13-22(36)33-16-4-5-16/h1-3,6,8,10-12,16,23H,4-5,7,9,13H2,(H,31,37)(H,32,35)(H,33,36)
InChIKeyJTBVEGWLKRASBG-UHFFFAOYSA-N
MW609.63 g/mol
LogP4.30
Rot. Bonds10

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

N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-[3-(1H-pyrazol-5-yl)phenyl]-1,3-benzothiazol-2-yl]-2-(3,3,3-trifluoropropylsulfonyl)acetamide (PubChem CID 122681551) has the molecular formula C26H23F4N5O4S2 and a molecular weight of 609.63 g/mol. Its IUPAC name is N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-[3-(1H-pyrazol-5-yl)phenyl]-1,3-benzothiazol-2-yl]-2-(3,3,3-trifluoropropylsulfonyl)acetamide.

Molecular Properties

Compound NameN-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-[3-(1H-pyrazol-5-yl)phenyl]-1,3-benzothiazol-2-yl]-2-(3,3,3-trifluoropropylsulfonyl)acetamide
PubChem CID122681551
Molecular FormulaC26H23F4N5O4S2
Molecular Weight609.63 g/mol
Exact Mass609.11
IUPAC NameN-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-[3-(1H-pyrazol-5-yl)phenyl]-1,3-benzothiazol-2-yl]-2-(3,3,3-trifluoropropylsulfonyl)acetamide
SMILESO=C(CNC(=O)C(c1nc2cc(F)c(-c3cccc(-c4ccn[nH]4)c3)cc2s1)S(=O)(=O)CCC(F)(F)F)NC1CC1
InChIInChI=1S/C26H23F4N5O4S2/c27-18-12-20-21(11-17(18)14-2-1-3-15(10-14)19-6-8-32-35-19)40-25(34-20)23(41(38,39)9-7-26(28,29)30)24(37)31-13-22(36)33-16-4-5-16/h1-3,6,8,10-12,16,23H,4-5,7,9,13H2,(H,31,37)(H,32,35)(H,33,36)
InChIKeyJTBVEGWLKRASBG-UHFFFAOYSA-N
XLogP4.30
TPSA133.91 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.63
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-[3-(1H-pyrazol-5-yl)phenyl]-1,3-benzothiazol-2-yl]-2-(3,3,3-trifluoropropylsulfonyl)acetamide?
The IUPAC name of N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-[3-(1H-pyrazol-5-yl)phenyl]-1,3-benzothiazol-2-yl]-2-(3,3,3-trifluoropropylsulfonyl)acetamide (CID 122681551) is N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-[3-(1H-pyrazol-5-yl)phenyl]-1,3-benzothiazol-2-yl]-2-(3,3,3-trifluoropropylsulfonyl)acetamide.
What is the SMILES notation for N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-[3-(1H-pyrazol-5-yl)phenyl]-1,3-benzothiazol-2-yl]-2-(3,3,3-trifluoropropylsulfonyl)acetamide?
The canonical SMILES for N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-[3-(1H-pyrazol-5-yl)phenyl]-1,3-benzothiazol-2-yl]-2-(3,3,3-trifluoropropylsulfonyl)acetamide is O=C(CNC(=O)C(c1nc2cc(F)c(-c3cccc(-c4ccn[nH]4)c3)cc2s1)S(=O)(=O)CCC(F)(F)F)NC1CC1.
What is the InChIKey of N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-[3-(1H-pyrazol-5-yl)phenyl]-1,3-benzothiazol-2-yl]-2-(3,3,3-trifluoropropylsulfonyl)acetamide?
The InChIKey is JTBVEGWLKRASBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F4N5O4S2/c27-18-12-20-21(11-17(18)14-2-1-3-15(10-14)19-6-8-32-35-19)40-25(34-20)23(41(38,39)9-7-26(28,29)30)24(37)31-13-22(36)33-16-4-5-16/h1-3,6,8,10-12,16,23H,4-5,7,9,13H2,(H,31,37)(H,32,35)(H,33,36).
What are the key properties of N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-[3-(1H-pyrazol-5-yl)phenyl]-1,3-benzothiazol-2-yl]-2-(3,3,3-trifluoropropylsulfonyl)acetamide?
N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-[3-(1H-pyrazol-5-yl)phenyl]-1,3-benzothiazol-2-yl]-2-(3,3,3-trifluoropropylsulfonyl)acetamide has a molecular weight of 609.63 g/mol, XLogP of 4.30, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-[3-(1H-pyrazol-5-yl)phenyl]-1,3-benzothiazol-2-yl]-2-(3,3,3-trifluoropropylsulfonyl)acetamide is sourced from PubChem (CID 122681551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).