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

C27H22F4N4O4S2 — CID 122682336

IUPACN-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-[[4-(trifluoromethyl)phenyl]methylsulfonyl]acetamide
SMILESO=C(CNC(=O)C(c1nc2cc(-c3ccc(F)nc3)ccc2s1)S(=O)(=O)Cc1ccc(C(F)(F)F)cc1)NC1CC1
InChIInChI=1S/C27H22F4N4O4S2/c28-22-10-4-17(12-32-22)16-3-9-21-20(11-16)35-26(40-21)24(25(37)33-13-23(36)34-19-7-8-19)41(38,39)14-15-1-5-18(6-2-15)27(29,30)31/h1-6,9-12,19,24H,7-8,13-14H2,(H,33,37)(H,34,36)
InChIKeyPGDZXVBFGDXBHL-UHFFFAOYSA-N
MW606.62 g/mol
LogP4.57
Rot. Bonds9

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

N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-[[4-(trifluoromethyl)phenyl]methylsulfonyl]acetamide (PubChem CID 122682336) has the molecular formula C27H22F4N4O4S2 and a molecular weight of 606.62 g/mol. Its IUPAC name is N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-[[4-(trifluoromethyl)phenyl]methylsulfonyl]acetamide.

Molecular Properties

Compound NameN-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-[[4-(trifluoromethyl)phenyl]methylsulfonyl]acetamide
PubChem CID122682336
Molecular FormulaC27H22F4N4O4S2
Molecular Weight606.62 g/mol
Exact Mass606.10
IUPAC NameN-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-[[4-(trifluoromethyl)phenyl]methylsulfonyl]acetamide
SMILESO=C(CNC(=O)C(c1nc2cc(-c3ccc(F)nc3)ccc2s1)S(=O)(=O)Cc1ccc(C(F)(F)F)cc1)NC1CC1
InChIInChI=1S/C27H22F4N4O4S2/c28-22-10-4-17(12-32-22)16-3-9-21-20(11-16)35-26(40-21)24(25(37)33-13-23(36)34-19-7-8-19)41(38,39)14-15-1-5-18(6-2-15)27(29,30)31/h1-6,9-12,19,24H,7-8,13-14H2,(H,33,37)(H,34,36)
InChIKeyPGDZXVBFGDXBHL-UHFFFAOYSA-N
XLogP4.57
TPSA118.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.62
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[[4-(trifluoromethyl)phenyl]methylsulfonyl]acetamide?
The IUPAC name of N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-[[4-(trifluoromethyl)phenyl]methylsulfonyl]acetamide (CID 122682336) is N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-[[4-(trifluoromethyl)phenyl]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-[[4-(trifluoromethyl)phenyl]methylsulfonyl]acetamide?
The canonical SMILES for N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-[[4-(trifluoromethyl)phenyl]methylsulfonyl]acetamide is O=C(CNC(=O)C(c1nc2cc(-c3ccc(F)nc3)ccc2s1)S(=O)(=O)Cc1ccc(C(F)(F)F)cc1)NC1CC1.
What is the InChIKey of N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-[[4-(trifluoromethyl)phenyl]methylsulfonyl]acetamide?
The InChIKey is PGDZXVBFGDXBHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F4N4O4S2/c28-22-10-4-17(12-32-22)16-3-9-21-20(11-16)35-26(40-21)24(25(37)33-13-23(36)34-19-7-8-19)41(38,39)14-15-1-5-18(6-2-15)27(29,30)31/h1-6,9-12,19,24H,7-8,13-14H2,(H,33,37)(H,34,36).
What are the key properties of N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-[[4-(trifluoromethyl)phenyl]methylsulfonyl]acetamide?
N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-[[4-(trifluoromethyl)phenyl]methylsulfonyl]acetamide has a molecular weight of 606.62 g/mol, XLogP of 4.57, 9 rotatable bonds, 2 hydrogen bond donors, and 7 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-[[4-(trifluoromethyl)phenyl]methylsulfonyl]acetamide is sourced from PubChem (CID 122682336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).