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

C26H23F4N5O4S2 — CID 122681661

IUPACN-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-(3-pyrazol-1-ylphenyl)-1,3-benzothiazol-2-yl]-2-(3,3,3-trifluoropropylsulfonyl)acetamide
SMILESO=C(CNC(=O)C(c1nc2cc(F)c(-c3cccc(-n4cccn4)c3)cc2s1)S(=O)(=O)CCC(F)(F)F)NC1CC1
InChIInChI=1S/C26H23F4N5O4S2/c27-19-13-20-21(12-18(19)15-3-1-4-17(11-15)35-9-2-8-32-35)40-25(34-20)23(41(38,39)10-7-26(28,29)30)24(37)31-14-22(36)33-16-5-6-16/h1-4,8-9,11-13,16,23H,5-7,10,14H2,(H,31,37)(H,33,36)
InChIKeyOVOJKVZSHNBPEN-UHFFFAOYSA-N
MW609.63 g/mol
LogP4.09
Rot. Bonds10

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

N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-(3-pyrazol-1-ylphenyl)-1,3-benzothiazol-2-yl]-2-(3,3,3-trifluoropropylsulfonyl)acetamide (PubChem CID 122681661) 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-pyrazol-1-ylphenyl)-1,3-benzothiazol-2-yl]-2-(3,3,3-trifluoropropylsulfonyl)acetamide.

Molecular Properties

Compound NameN-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-(3-pyrazol-1-ylphenyl)-1,3-benzothiazol-2-yl]-2-(3,3,3-trifluoropropylsulfonyl)acetamide
PubChem CID122681661
Molecular FormulaC26H23F4N5O4S2
Molecular Weight609.63 g/mol
Exact Mass609.11
IUPAC NameN-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-(3-pyrazol-1-ylphenyl)-1,3-benzothiazol-2-yl]-2-(3,3,3-trifluoropropylsulfonyl)acetamide
SMILESO=C(CNC(=O)C(c1nc2cc(F)c(-c3cccc(-n4cccn4)c3)cc2s1)S(=O)(=O)CCC(F)(F)F)NC1CC1
InChIInChI=1S/C26H23F4N5O4S2/c27-19-13-20-21(12-18(19)15-3-1-4-17(11-15)35-9-2-8-32-35)40-25(34-20)23(41(38,39)10-7-26(28,29)30)24(37)31-14-22(36)33-16-5-6-16/h1-4,8-9,11-13,16,23H,5-7,10,14H2,(H,31,37)(H,33,36)
InChIKeyOVOJKVZSHNBPEN-UHFFFAOYSA-N
XLogP4.09
TPSA123.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.63
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-(3-pyrazol-1-ylphenyl)-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-pyrazol-1-ylphenyl)-1,3-benzothiazol-2-yl]-2-(3,3,3-trifluoropropylsulfonyl)acetamide (CID 122681661) is N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-(3-pyrazol-1-ylphenyl)-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-pyrazol-1-ylphenyl)-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-pyrazol-1-ylphenyl)-1,3-benzothiazol-2-yl]-2-(3,3,3-trifluoropropylsulfonyl)acetamide is O=C(CNC(=O)C(c1nc2cc(F)c(-c3cccc(-n4cccn4)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-pyrazol-1-ylphenyl)-1,3-benzothiazol-2-yl]-2-(3,3,3-trifluoropropylsulfonyl)acetamide?
The InChIKey is OVOJKVZSHNBPEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F4N5O4S2/c27-19-13-20-21(12-18(19)15-3-1-4-17(11-15)35-9-2-8-32-35)40-25(34-20)23(41(38,39)10-7-26(28,29)30)24(37)31-14-22(36)33-16-5-6-16/h1-4,8-9,11-13,16,23H,5-7,10,14H2,(H,31,37)(H,33,36).
What are the key properties of N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-(3-pyrazol-1-ylphenyl)-1,3-benzothiazol-2-yl]-2-(3,3,3-trifluoropropylsulfonyl)acetamide?
N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-(3-pyrazol-1-ylphenyl)-1,3-benzothiazol-2-yl]-2-(3,3,3-trifluoropropylsulfonyl)acetamide has a molecular weight of 609.63 g/mol, XLogP of 4.09, 10 rotatable bonds, 2 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-(3-pyrazol-1-ylphenyl)-1,3-benzothiazol-2-yl]-2-(3,3,3-trifluoropropylsulfonyl)acetamide is sourced from PubChem (CID 122681661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).