2-[cyclopropyl(sulfino)amino]-4-[[[4-(6-ethoxypyrazin-2-yl)-2-fluorobenzoyl]amino]methyl]-1,3-thiazole

C20H20FN5O4S2 — CID 166881169

IUPAC2-[cyclopropyl(sulfino)amino]-4-[[[4-(6-ethoxypyrazin-2-yl)-2-fluorobenzoyl]amino]methyl]-1,3-thiazole
SMILESCCOc1cncc(-c2ccc(C(=O)NCc3csc(N(C4CC4)S(=O)O)n3)c(F)c2)n1
InChIInChI=1S/C20H20FN5O4S2/c1-2-30-18-10-22-9-17(25-18)12-3-6-15(16(21)7-12)19(27)23-8-13-11-31-20(24-13)26(32(28)29)14-4-5-14/h3,6-7,9-11,14H,2,4-5,8H2,1H3,(H,23,27)(H,28,29)
InChIKeyVGVYYEGQAMNGFX-UHFFFAOYSA-N
MW477.54 g/mol
LogP3.17
Rot. Bonds9

About 2-[cyclopropyl(sulfino)amino]-4-[[[4-(6-ethoxypyrazin-2-yl)-2-fluorobenzoyl]amino]methyl]-1,3-thiazole

2-[cyclopropyl(sulfino)amino]-4-[[[4-(6-ethoxypyrazin-2-yl)-2-fluorobenzoyl]amino]methyl]-1,3-thiazole (PubChem CID 166881169) has the molecular formula C20H20FN5O4S2 and a molecular weight of 477.54 g/mol. Its IUPAC name is 2-[cyclopropyl(sulfino)amino]-4-[[[4-(6-ethoxypyrazin-2-yl)-2-fluorobenzoyl]amino]methyl]-1,3-thiazole.

Molecular Properties

Compound Name2-[cyclopropyl(sulfino)amino]-4-[[[4-(6-ethoxypyrazin-2-yl)-2-fluorobenzoyl]amino]methyl]-1,3-thiazole
PubChem CID166881169
Molecular FormulaC20H20FN5O4S2
Molecular Weight477.54 g/mol
Exact Mass477.09
IUPAC Name2-[cyclopropyl(sulfino)amino]-4-[[[4-(6-ethoxypyrazin-2-yl)-2-fluorobenzoyl]amino]methyl]-1,3-thiazole
SMILESCCOc1cncc(-c2ccc(C(=O)NCc3csc(N(C4CC4)S(=O)O)n3)c(F)c2)n1
InChIInChI=1S/C20H20FN5O4S2/c1-2-30-18-10-22-9-17(25-18)12-3-6-15(16(21)7-12)19(27)23-8-13-11-31-20(24-13)26(32(28)29)14-4-5-14/h3,6-7,9-11,14H,2,4-5,8H2,1H3,(H,23,27)(H,28,29)
InChIKeyVGVYYEGQAMNGFX-UHFFFAOYSA-N
XLogP3.17
TPSA117.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.54
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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(sulfino)amino]-4-[[[4-(6-ethoxypyrazin-2-yl)-2-fluorobenzoyl]amino]methyl]-1,3-thiazole?
The IUPAC name of 2-[cyclopropyl(sulfino)amino]-4-[[[4-(6-ethoxypyrazin-2-yl)-2-fluorobenzoyl]amino]methyl]-1,3-thiazole (CID 166881169) is 2-[cyclopropyl(sulfino)amino]-4-[[[4-(6-ethoxypyrazin-2-yl)-2-fluorobenzoyl]amino]methyl]-1,3-thiazole.
What is the SMILES notation for 2-[cyclopropyl(sulfino)amino]-4-[[[4-(6-ethoxypyrazin-2-yl)-2-fluorobenzoyl]amino]methyl]-1,3-thiazole?
The canonical SMILES for 2-[cyclopropyl(sulfino)amino]-4-[[[4-(6-ethoxypyrazin-2-yl)-2-fluorobenzoyl]amino]methyl]-1,3-thiazole is CCOc1cncc(-c2ccc(C(=O)NCc3csc(N(C4CC4)S(=O)O)n3)c(F)c2)n1.
What is the InChIKey of 2-[cyclopropyl(sulfino)amino]-4-[[[4-(6-ethoxypyrazin-2-yl)-2-fluorobenzoyl]amino]methyl]-1,3-thiazole?
The InChIKey is VGVYYEGQAMNGFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN5O4S2/c1-2-30-18-10-22-9-17(25-18)12-3-6-15(16(21)7-12)19(27)23-8-13-11-31-20(24-13)26(32(28)29)14-4-5-14/h3,6-7,9-11,14H,2,4-5,8H2,1H3,(H,23,27)(H,28,29).
What are the key properties of 2-[cyclopropyl(sulfino)amino]-4-[[[4-(6-ethoxypyrazin-2-yl)-2-fluorobenzoyl]amino]methyl]-1,3-thiazole?
2-[cyclopropyl(sulfino)amino]-4-[[[4-(6-ethoxypyrazin-2-yl)-2-fluorobenzoyl]amino]methyl]-1,3-thiazole has a molecular weight of 477.54 g/mol, XLogP of 3.17, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropyl(sulfino)amino]-4-[[[4-(6-ethoxypyrazin-2-yl)-2-fluorobenzoyl]amino]methyl]-1,3-thiazole is sourced from PubChem (CID 166881169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).