N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-(4-pyrazol-1-ylphenyl)-1,3-benzothiazol-2-yl]-2-methylsulfonylacetamide

C24H22FN5O4S2 — CID 122682084

IUPACN-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-(4-pyrazol-1-ylphenyl)-1,3-benzothiazol-2-yl]-2-methylsulfonylacetamide
SMILESCS(=O)(=O)C(C(=O)NCC(=O)NC1CC1)c1nc2cc(F)c(-c3ccc(-n4cccn4)cc3)cc2s1
InChIInChI=1S/C24H22FN5O4S2/c1-36(33,34)22(23(32)26-13-21(31)28-15-5-6-15)24-29-19-12-18(25)17(11-20(19)35-24)14-3-7-16(8-4-14)30-10-2-9-27-30/h2-4,7-12,15,22H,5-6,13H2,1H3,(H,26,32)(H,28,31)
InChIKeyYANLDDHICABKDW-UHFFFAOYSA-N
MW527.60 g/mol
LogP2.77
Rot. Bonds8

About N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-(4-pyrazol-1-ylphenyl)-1,3-benzothiazol-2-yl]-2-methylsulfonylacetamide

N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-(4-pyrazol-1-ylphenyl)-1,3-benzothiazol-2-yl]-2-methylsulfonylacetamide (PubChem CID 122682084) has the molecular formula C24H22FN5O4S2 and a molecular weight of 527.60 g/mol. Its IUPAC name is N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-(4-pyrazol-1-ylphenyl)-1,3-benzothiazol-2-yl]-2-methylsulfonylacetamide.

Molecular Properties

Compound NameN-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-(4-pyrazol-1-ylphenyl)-1,3-benzothiazol-2-yl]-2-methylsulfonylacetamide
PubChem CID122682084
Molecular FormulaC24H22FN5O4S2
Molecular Weight527.60 g/mol
Exact Mass527.11
IUPAC NameN-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-(4-pyrazol-1-ylphenyl)-1,3-benzothiazol-2-yl]-2-methylsulfonylacetamide
SMILESCS(=O)(=O)C(C(=O)NCC(=O)NC1CC1)c1nc2cc(F)c(-c3ccc(-n4cccn4)cc3)cc2s1
InChIInChI=1S/C24H22FN5O4S2/c1-36(33,34)22(23(32)26-13-21(31)28-15-5-6-15)24-29-19-12-18(25)17(11-20(19)35-24)14-3-7-16(8-4-14)30-10-2-9-27-30/h2-4,7-12,15,22H,5-6,13H2,1H3,(H,26,32)(H,28,31)
InChIKeyYANLDDHICABKDW-UHFFFAOYSA-N
XLogP2.77
TPSA123.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.60
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-(4-pyrazol-1-ylphenyl)-1,3-benzothiazol-2-yl]-2-methylsulfonylacetamide?
The IUPAC name of N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-(4-pyrazol-1-ylphenyl)-1,3-benzothiazol-2-yl]-2-methylsulfonylacetamide (CID 122682084) is N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-(4-pyrazol-1-ylphenyl)-1,3-benzothiazol-2-yl]-2-methylsulfonylacetamide.
What is the SMILES notation for N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-(4-pyrazol-1-ylphenyl)-1,3-benzothiazol-2-yl]-2-methylsulfonylacetamide?
The canonical SMILES for N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-(4-pyrazol-1-ylphenyl)-1,3-benzothiazol-2-yl]-2-methylsulfonylacetamide is CS(=O)(=O)C(C(=O)NCC(=O)NC1CC1)c1nc2cc(F)c(-c3ccc(-n4cccn4)cc3)cc2s1.
What is the InChIKey of N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-(4-pyrazol-1-ylphenyl)-1,3-benzothiazol-2-yl]-2-methylsulfonylacetamide?
The InChIKey is YANLDDHICABKDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN5O4S2/c1-36(33,34)22(23(32)26-13-21(31)28-15-5-6-15)24-29-19-12-18(25)17(11-20(19)35-24)14-3-7-16(8-4-14)30-10-2-9-27-30/h2-4,7-12,15,22H,5-6,13H2,1H3,(H,26,32)(H,28,31).
What are the key properties of N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-(4-pyrazol-1-ylphenyl)-1,3-benzothiazol-2-yl]-2-methylsulfonylacetamide?
N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-(4-pyrazol-1-ylphenyl)-1,3-benzothiazol-2-yl]-2-methylsulfonylacetamide has a molecular weight of 527.60 g/mol, XLogP of 2.77, 8 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-(4-pyrazol-1-ylphenyl)-1,3-benzothiazol-2-yl]-2-methylsulfonylacetamide is sourced from PubChem (CID 122682084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).