N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-[(6-fluoro-3-pyridinyl)methylsulfonyl]acetamide

C25H21F2N5O4S2 — CID 122681675

IUPACN-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-[(6-fluoro-3-pyridinyl)methylsulfonyl]acetamide
SMILESO=C(CNC(=O)C(c1nc2cc(-c3ccc(F)nc3)ccc2s1)S(=O)(=O)Cc1ccc(F)nc1)NC1CC1
InChIInChI=1S/C25H21F2N5O4S2/c26-20-7-1-14(10-28-20)13-38(35,36)23(24(34)30-12-22(33)31-17-4-5-17)25-32-18-9-15(2-6-19(18)37-25)16-3-8-21(27)29-11-16/h1-3,6-11,17,23H,4-5,12-13H2,(H,30,34)(H,31,33)
InChIKeyGGVBQEIVLSUVOV-UHFFFAOYSA-N
MW557.60 g/mol
LogP3.08
Rot. Bonds9

About N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-[(6-fluoro-3-pyridinyl)methylsulfonyl]acetamide

N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-[(6-fluoro-3-pyridinyl)methylsulfonyl]acetamide (PubChem CID 122681675) has the molecular formula C25H21F2N5O4S2 and a molecular weight of 557.60 g/mol. Its IUPAC name is N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-[(6-fluoro-3-pyridinyl)methylsulfonyl]acetamide.

Molecular Properties

Compound NameN-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-[(6-fluoro-3-pyridinyl)methylsulfonyl]acetamide
PubChem CID122681675
Molecular FormulaC25H21F2N5O4S2
Molecular Weight557.60 g/mol
Exact Mass557.10
IUPAC NameN-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-[(6-fluoro-3-pyridinyl)methylsulfonyl]acetamide
SMILESO=C(CNC(=O)C(c1nc2cc(-c3ccc(F)nc3)ccc2s1)S(=O)(=O)Cc1ccc(F)nc1)NC1CC1
InChIInChI=1S/C25H21F2N5O4S2/c26-20-7-1-14(10-28-20)13-38(35,36)23(24(34)30-12-22(33)31-17-4-5-17)25-32-18-9-15(2-6-19(18)37-25)16-3-8-21(27)29-11-16/h1-3,6-11,17,23H,4-5,12-13H2,(H,30,34)(H,31,33)
InChIKeyGGVBQEIVLSUVOV-UHFFFAOYSA-N
XLogP3.08
TPSA131.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.60
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-[(6-fluoro-3-pyridinyl)methylsulfonyl]acetamide?
The IUPAC name of N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-[(6-fluoro-3-pyridinyl)methylsulfonyl]acetamide (CID 122681675) is N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-[(6-fluoro-3-pyridinyl)methylsulfonyl]acetamide.
What is the SMILES notation for N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-[(6-fluoro-3-pyridinyl)methylsulfonyl]acetamide?
The canonical SMILES for N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-[(6-fluoro-3-pyridinyl)methylsulfonyl]acetamide is O=C(CNC(=O)C(c1nc2cc(-c3ccc(F)nc3)ccc2s1)S(=O)(=O)Cc1ccc(F)nc1)NC1CC1.
What is the InChIKey of N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-[(6-fluoro-3-pyridinyl)methylsulfonyl]acetamide?
The InChIKey is GGVBQEIVLSUVOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F2N5O4S2/c26-20-7-1-14(10-28-20)13-38(35,36)23(24(34)30-12-22(33)31-17-4-5-17)25-32-18-9-15(2-6-19(18)37-25)16-3-8-21(27)29-11-16/h1-3,6-11,17,23H,4-5,12-13H2,(H,30,34)(H,31,33).
What are the key properties of N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-[(6-fluoro-3-pyridinyl)methylsulfonyl]acetamide?
N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-[(6-fluoro-3-pyridinyl)methylsulfonyl]acetamide has a molecular weight of 557.60 g/mol, XLogP of 3.08, 9 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-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-[(6-fluoro-3-pyridinyl)methylsulfonyl]acetamide is sourced from PubChem (CID 122681675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).