2-[cyclopropyl(sulfinato)amino]-4-[2-[[4-[6-(2,2,2-trifluoroethoxy)pyrazin-2-yl]benzoyl]amino]propan-2-yl]-1,3-thiazole

C22H21F3N5O4S2- — CID 166881170

IUPAC2-[cyclopropyl(sulfinato)amino]-4-[2-[[4-[6-(2,2,2-trifluoroethoxy)pyrazin-2-yl]benzoyl]amino]propan-2-yl]-1,3-thiazole
SMILESCC(C)(NC(=O)c1ccc(-c2cncc(OCC(F)(F)F)n2)cc1)c1csc(N(C2CC2)S(=O)[O-])n1
InChIInChI=1S/C22H22F3N5O4S2/c1-21(2,17-11-35-20(28-17)30(36(32)33)15-7-8-15)29-19(31)14-5-3-13(4-6-14)16-9-26-10-18(27-16)34-12-22(23,24)25/h3-6,9-11,15H,7-8,12H2,1-2H3,(H,29,31)(H,32,33)/p-1
InChIKeyPDQNHPWSHXANOP-UHFFFAOYSA-M
MW540.57 g/mol
LogP3.97
Rot. Bonds9

About 2-[cyclopropyl(sulfinato)amino]-4-[2-[[4-[6-(2,2,2-trifluoroethoxy)pyrazin-2-yl]benzoyl]amino]propan-2-yl]-1,3-thiazole

2-[cyclopropyl(sulfinato)amino]-4-[2-[[4-[6-(2,2,2-trifluoroethoxy)pyrazin-2-yl]benzoyl]amino]propan-2-yl]-1,3-thiazole (PubChem CID 166881170) has the molecular formula C22H21F3N5O4S2- and a molecular weight of 540.57 g/mol. Its IUPAC name is 2-[cyclopropyl(sulfinato)amino]-4-[2-[[4-[6-(2,2,2-trifluoroethoxy)pyrazin-2-yl]benzoyl]amino]propan-2-yl]-1,3-thiazole.

Molecular Properties

Compound Name2-[cyclopropyl(sulfinato)amino]-4-[2-[[4-[6-(2,2,2-trifluoroethoxy)pyrazin-2-yl]benzoyl]amino]propan-2-yl]-1,3-thiazole
PubChem CID166881170
Molecular FormulaC22H21F3N5O4S2-
Molecular Weight540.57 g/mol
Exact Mass540.10
IUPAC Name2-[cyclopropyl(sulfinato)amino]-4-[2-[[4-[6-(2,2,2-trifluoroethoxy)pyrazin-2-yl]benzoyl]amino]propan-2-yl]-1,3-thiazole
SMILESCC(C)(NC(=O)c1ccc(-c2cncc(OCC(F)(F)F)n2)cc1)c1csc(N(C2CC2)S(=O)[O-])n1
InChIInChI=1S/C22H22F3N5O4S2/c1-21(2,17-11-35-20(28-17)30(36(32)33)15-7-8-15)29-19(31)14-5-3-13(4-6-14)16-9-26-10-18(27-16)34-12-22(23,24)25/h3-6,9-11,15H,7-8,12H2,1-2H3,(H,29,31)(H,32,33)/p-1
InChIKeyPDQNHPWSHXANOP-UHFFFAOYSA-M
XLogP3.97
TPSA120.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.57
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropyl(sulfinato)amino]-4-[2-[[4-[6-(2,2,2-trifluoroethoxy)pyrazin-2-yl]benzoyl]amino]propan-2-yl]-1,3-thiazole?
The IUPAC name of 2-[cyclopropyl(sulfinato)amino]-4-[2-[[4-[6-(2,2,2-trifluoroethoxy)pyrazin-2-yl]benzoyl]amino]propan-2-yl]-1,3-thiazole (CID 166881170) is 2-[cyclopropyl(sulfinato)amino]-4-[2-[[4-[6-(2,2,2-trifluoroethoxy)pyrazin-2-yl]benzoyl]amino]propan-2-yl]-1,3-thiazole.
What is the SMILES notation for 2-[cyclopropyl(sulfinato)amino]-4-[2-[[4-[6-(2,2,2-trifluoroethoxy)pyrazin-2-yl]benzoyl]amino]propan-2-yl]-1,3-thiazole?
The canonical SMILES for 2-[cyclopropyl(sulfinato)amino]-4-[2-[[4-[6-(2,2,2-trifluoroethoxy)pyrazin-2-yl]benzoyl]amino]propan-2-yl]-1,3-thiazole is CC(C)(NC(=O)c1ccc(-c2cncc(OCC(F)(F)F)n2)cc1)c1csc(N(C2CC2)S(=O)[O-])n1.
What is the InChIKey of 2-[cyclopropyl(sulfinato)amino]-4-[2-[[4-[6-(2,2,2-trifluoroethoxy)pyrazin-2-yl]benzoyl]amino]propan-2-yl]-1,3-thiazole?
The InChIKey is PDQNHPWSHXANOP-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H22F3N5O4S2/c1-21(2,17-11-35-20(28-17)30(36(32)33)15-7-8-15)29-19(31)14-5-3-13(4-6-14)16-9-26-10-18(27-16)34-12-22(23,24)25/h3-6,9-11,15H,7-8,12H2,1-2H3,(H,29,31)(H,32,33)/p-1.
What are the key properties of 2-[cyclopropyl(sulfinato)amino]-4-[2-[[4-[6-(2,2,2-trifluoroethoxy)pyrazin-2-yl]benzoyl]amino]propan-2-yl]-1,3-thiazole?
2-[cyclopropyl(sulfinato)amino]-4-[2-[[4-[6-(2,2,2-trifluoroethoxy)pyrazin-2-yl]benzoyl]amino]propan-2-yl]-1,3-thiazole has a molecular weight of 540.57 g/mol, XLogP of 3.97, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropyl(sulfinato)amino]-4-[2-[[4-[6-(2,2,2-trifluoroethoxy)pyrazin-2-yl]benzoyl]amino]propan-2-yl]-1,3-thiazole is sourced from PubChem (CID 166881170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).