N-[1-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-3-methoxypropyl]-2-fluoro-4-[6-(trifluoromethyl)pyrazin-2-yl]benzamide

C22H21F4N5O4S2 — CID 151904975

IUPACN-[1-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-3-methoxypropyl]-2-fluoro-4-[6-(trifluoromethyl)pyrazin-2-yl]benzamide
SMILESCOCCC(NC(=O)c1ccc(-c2cncc(C(F)(F)F)n2)cc1F)c1csc(NS(=O)(=O)C2CC2)n1
InChIInChI=1S/C22H21F4N5O4S2/c1-35-7-6-16(18-11-36-21(30-18)31-37(33,34)13-3-4-13)29-20(32)14-5-2-12(8-15(14)23)17-9-27-10-19(28-17)22(24,25)26/h2,5,8-11,13,16H,3-4,6-7H2,1H3,(H,29,32)(H,30,31)
InChIKeySTNWBFFBTWBQOK-UHFFFAOYSA-N
MW559.57 g/mol
LogP4.17
Rot. Bonds10

About N-[1-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-3-methoxypropyl]-2-fluoro-4-[6-(trifluoromethyl)pyrazin-2-yl]benzamide

N-[1-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-3-methoxypropyl]-2-fluoro-4-[6-(trifluoromethyl)pyrazin-2-yl]benzamide (PubChem CID 151904975) has the molecular formula C22H21F4N5O4S2 and a molecular weight of 559.57 g/mol. Its IUPAC name is N-[1-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-3-methoxypropyl]-2-fluoro-4-[6-(trifluoromethyl)pyrazin-2-yl]benzamide.

Molecular Properties

Compound NameN-[1-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-3-methoxypropyl]-2-fluoro-4-[6-(trifluoromethyl)pyrazin-2-yl]benzamide
PubChem CID151904975
Molecular FormulaC22H21F4N5O4S2
Molecular Weight559.57 g/mol
Exact Mass559.10
IUPAC NameN-[1-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-3-methoxypropyl]-2-fluoro-4-[6-(trifluoromethyl)pyrazin-2-yl]benzamide
SMILESCOCCC(NC(=O)c1ccc(-c2cncc(C(F)(F)F)n2)cc1F)c1csc(NS(=O)(=O)C2CC2)n1
InChIInChI=1S/C22H21F4N5O4S2/c1-35-7-6-16(18-11-36-21(30-18)31-37(33,34)13-3-4-13)29-20(32)14-5-2-12(8-15(14)23)17-9-27-10-19(28-17)22(24,25)26/h2,5,8-11,13,16H,3-4,6-7H2,1H3,(H,29,32)(H,30,31)
InChIKeySTNWBFFBTWBQOK-UHFFFAOYSA-N
XLogP4.17
TPSA123.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.57
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-3-methoxypropyl]-2-fluoro-4-[6-(trifluoromethyl)pyrazin-2-yl]benzamide?
The IUPAC name of N-[1-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-3-methoxypropyl]-2-fluoro-4-[6-(trifluoromethyl)pyrazin-2-yl]benzamide (CID 151904975) is N-[1-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-3-methoxypropyl]-2-fluoro-4-[6-(trifluoromethyl)pyrazin-2-yl]benzamide.
What is the SMILES notation for N-[1-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-3-methoxypropyl]-2-fluoro-4-[6-(trifluoromethyl)pyrazin-2-yl]benzamide?
The canonical SMILES for N-[1-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-3-methoxypropyl]-2-fluoro-4-[6-(trifluoromethyl)pyrazin-2-yl]benzamide is COCCC(NC(=O)c1ccc(-c2cncc(C(F)(F)F)n2)cc1F)c1csc(NS(=O)(=O)C2CC2)n1.
What is the InChIKey of N-[1-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-3-methoxypropyl]-2-fluoro-4-[6-(trifluoromethyl)pyrazin-2-yl]benzamide?
The InChIKey is STNWBFFBTWBQOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F4N5O4S2/c1-35-7-6-16(18-11-36-21(30-18)31-37(33,34)13-3-4-13)29-20(32)14-5-2-12(8-15(14)23)17-9-27-10-19(28-17)22(24,25)26/h2,5,8-11,13,16H,3-4,6-7H2,1H3,(H,29,32)(H,30,31).
What are the key properties of N-[1-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-3-methoxypropyl]-2-fluoro-4-[6-(trifluoromethyl)pyrazin-2-yl]benzamide?
N-[1-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-3-methoxypropyl]-2-fluoro-4-[6-(trifluoromethyl)pyrazin-2-yl]benzamide has a molecular weight of 559.57 g/mol, XLogP of 4.17, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-3-methoxypropyl]-2-fluoro-4-[6-(trifluoromethyl)pyrazin-2-yl]benzamide is sourced from PubChem (CID 151904975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).