2-[2-(cyclopropylsulfanylamino)-1,3-thiazol-4-yl]-N-[2-fluoro-4-[6-(2,2,2-trifluoroethoxy)pyrazin-2-yl]phenyl]butanamide

C22H21F4N5O2S2 — CID 138701502

IUPAC2-[2-(cyclopropylsulfanylamino)-1,3-thiazol-4-yl]-N-[2-fluoro-4-[6-(2,2,2-trifluoroethoxy)pyrazin-2-yl]phenyl]butanamide
SMILESCCC(C(=O)Nc1ccc(-c2cncc(OCC(F)(F)F)n2)cc1F)c1csc(NSC2CC2)n1
InChIInChI=1S/C22H21F4N5O2S2/c1-2-14(18-10-34-21(30-18)31-35-13-4-5-13)20(32)29-16-6-3-12(7-15(16)23)17-8-27-9-19(28-17)33-11-22(24,25)26/h3,6-10,13-14H,2,4-5,11H2,1H3,(H,29,32)(H,30,31)
InChIKeyYHBKZWQBVRCSOH-UHFFFAOYSA-N
MW527.57 g/mol
LogP6.04
Rot. Bonds10

About 2-[2-(cyclopropylsulfanylamino)-1,3-thiazol-4-yl]-N-[2-fluoro-4-[6-(2,2,2-trifluoroethoxy)pyrazin-2-yl]phenyl]butanamide

2-[2-(cyclopropylsulfanylamino)-1,3-thiazol-4-yl]-N-[2-fluoro-4-[6-(2,2,2-trifluoroethoxy)pyrazin-2-yl]phenyl]butanamide (PubChem CID 138701502) has the molecular formula C22H21F4N5O2S2 and a molecular weight of 527.57 g/mol. Its IUPAC name is 2-[2-(cyclopropylsulfanylamino)-1,3-thiazol-4-yl]-N-[2-fluoro-4-[6-(2,2,2-trifluoroethoxy)pyrazin-2-yl]phenyl]butanamide.

Molecular Properties

Compound Name2-[2-(cyclopropylsulfanylamino)-1,3-thiazol-4-yl]-N-[2-fluoro-4-[6-(2,2,2-trifluoroethoxy)pyrazin-2-yl]phenyl]butanamide
PubChem CID138701502
Molecular FormulaC22H21F4N5O2S2
Molecular Weight527.57 g/mol
Exact Mass527.11
IUPAC Name2-[2-(cyclopropylsulfanylamino)-1,3-thiazol-4-yl]-N-[2-fluoro-4-[6-(2,2,2-trifluoroethoxy)pyrazin-2-yl]phenyl]butanamide
SMILESCCC(C(=O)Nc1ccc(-c2cncc(OCC(F)(F)F)n2)cc1F)c1csc(NSC2CC2)n1
InChIInChI=1S/C22H21F4N5O2S2/c1-2-14(18-10-34-21(30-18)31-35-13-4-5-13)20(32)29-16-6-3-12(7-15(16)23)17-8-27-9-19(28-17)33-11-22(24,25)26/h3,6-10,13-14H,2,4-5,11H2,1H3,(H,29,32)(H,30,31)
InChIKeyYHBKZWQBVRCSOH-UHFFFAOYSA-N
XLogP6.04
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.57
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(cyclopropylsulfanylamino)-1,3-thiazol-4-yl]-N-[2-fluoro-4-[6-(2,2,2-trifluoroethoxy)pyrazin-2-yl]phenyl]butanamide?
The IUPAC name of 2-[2-(cyclopropylsulfanylamino)-1,3-thiazol-4-yl]-N-[2-fluoro-4-[6-(2,2,2-trifluoroethoxy)pyrazin-2-yl]phenyl]butanamide (CID 138701502) is 2-[2-(cyclopropylsulfanylamino)-1,3-thiazol-4-yl]-N-[2-fluoro-4-[6-(2,2,2-trifluoroethoxy)pyrazin-2-yl]phenyl]butanamide.
What is the SMILES notation for 2-[2-(cyclopropylsulfanylamino)-1,3-thiazol-4-yl]-N-[2-fluoro-4-[6-(2,2,2-trifluoroethoxy)pyrazin-2-yl]phenyl]butanamide?
The canonical SMILES for 2-[2-(cyclopropylsulfanylamino)-1,3-thiazol-4-yl]-N-[2-fluoro-4-[6-(2,2,2-trifluoroethoxy)pyrazin-2-yl]phenyl]butanamide is CCC(C(=O)Nc1ccc(-c2cncc(OCC(F)(F)F)n2)cc1F)c1csc(NSC2CC2)n1.
What is the InChIKey of 2-[2-(cyclopropylsulfanylamino)-1,3-thiazol-4-yl]-N-[2-fluoro-4-[6-(2,2,2-trifluoroethoxy)pyrazin-2-yl]phenyl]butanamide?
The InChIKey is YHBKZWQBVRCSOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F4N5O2S2/c1-2-14(18-10-34-21(30-18)31-35-13-4-5-13)20(32)29-16-6-3-12(7-15(16)23)17-8-27-9-19(28-17)33-11-22(24,25)26/h3,6-10,13-14H,2,4-5,11H2,1H3,(H,29,32)(H,30,31).
What are the key properties of 2-[2-(cyclopropylsulfanylamino)-1,3-thiazol-4-yl]-N-[2-fluoro-4-[6-(2,2,2-trifluoroethoxy)pyrazin-2-yl]phenyl]butanamide?
2-[2-(cyclopropylsulfanylamino)-1,3-thiazol-4-yl]-N-[2-fluoro-4-[6-(2,2,2-trifluoroethoxy)pyrazin-2-yl]phenyl]butanamide has a molecular weight of 527.57 g/mol, XLogP of 6.04, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(cyclopropylsulfanylamino)-1,3-thiazol-4-yl]-N-[2-fluoro-4-[6-(2,2,2-trifluoroethoxy)pyrazin-2-yl]phenyl]butanamide is sourced from PubChem (CID 138701502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).