tert-butyl N-[1-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-2-[4-(6-ethoxypyrazin-2-yl)-2-fluoroanilino]-2-oxoethyl]carbamate

C25H29FN6O6S2 — CID 150530840

IUPACtert-butyl N-[1-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-2-[4-(6-ethoxypyrazin-2-yl)-2-fluoroanilino]-2-oxoethyl]carbamate
SMILESCCOc1cncc(-c2ccc(NC(=O)C(NC(=O)OC(C)(C)C)c3csc(NS(=O)(=O)C4CC4)n3)c(F)c2)n1
InChIInChI=1S/C25H29FN6O6S2/c1-5-37-20-12-27-11-18(28-20)14-6-9-17(16(26)10-14)29-22(33)21(31-24(34)38-25(2,3)4)19-13-39-23(30-19)32-40(35,36)15-7-8-15/h6,9-13,15,21H,5,7-8H2,1-4H3,(H,29,33)(H,30,32)(H,31,34)
InChIKeyIDUPJNOBWBWYMC-UHFFFAOYSA-N
MW592.68 g/mol
LogP4.25
Rot. Bonds10

About tert-butyl N-[1-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-2-[4-(6-ethoxypyrazin-2-yl)-2-fluoroanilino]-2-oxoethyl]carbamate

tert-butyl N-[1-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-2-[4-(6-ethoxypyrazin-2-yl)-2-fluoroanilino]-2-oxoethyl]carbamate (PubChem CID 150530840) has the molecular formula C25H29FN6O6S2 and a molecular weight of 592.68 g/mol. Its IUPAC name is tert-butyl N-[1-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-2-[4-(6-ethoxypyrazin-2-yl)-2-fluoroanilino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-2-[4-(6-ethoxypyrazin-2-yl)-2-fluoroanilino]-2-oxoethyl]carbamate
PubChem CID150530840
Molecular FormulaC25H29FN6O6S2
Molecular Weight592.68 g/mol
Exact Mass592.16
IUPAC Nametert-butyl N-[1-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-2-[4-(6-ethoxypyrazin-2-yl)-2-fluoroanilino]-2-oxoethyl]carbamate
SMILESCCOc1cncc(-c2ccc(NC(=O)C(NC(=O)OC(C)(C)C)c3csc(NS(=O)(=O)C4CC4)n3)c(F)c2)n1
InChIInChI=1S/C25H29FN6O6S2/c1-5-37-20-12-27-11-18(28-20)14-6-9-17(16(26)10-14)29-22(33)21(31-24(34)38-25(2,3)4)19-13-39-23(30-19)32-40(35,36)15-7-8-15/h6,9-13,15,21H,5,7-8H2,1-4H3,(H,29,33)(H,30,32)(H,31,34)
InChIKeyIDUPJNOBWBWYMC-UHFFFAOYSA-N
XLogP4.25
TPSA161.50 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.68
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-2-[4-(6-ethoxypyrazin-2-yl)-2-fluoroanilino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[1-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-2-[4-(6-ethoxypyrazin-2-yl)-2-fluoroanilino]-2-oxoethyl]carbamate (CID 150530840) is tert-butyl N-[1-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-2-[4-(6-ethoxypyrazin-2-yl)-2-fluoroanilino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-2-[4-(6-ethoxypyrazin-2-yl)-2-fluoroanilino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-2-[4-(6-ethoxypyrazin-2-yl)-2-fluoroanilino]-2-oxoethyl]carbamate is CCOc1cncc(-c2ccc(NC(=O)C(NC(=O)OC(C)(C)C)c3csc(NS(=O)(=O)C4CC4)n3)c(F)c2)n1.
What is the InChIKey of tert-butyl N-[1-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-2-[4-(6-ethoxypyrazin-2-yl)-2-fluoroanilino]-2-oxoethyl]carbamate?
The InChIKey is IDUPJNOBWBWYMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN6O6S2/c1-5-37-20-12-27-11-18(28-20)14-6-9-17(16(26)10-14)29-22(33)21(31-24(34)38-25(2,3)4)19-13-39-23(30-19)32-40(35,36)15-7-8-15/h6,9-13,15,21H,5,7-8H2,1-4H3,(H,29,33)(H,30,32)(H,31,34).
What are the key properties of tert-butyl N-[1-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-2-[4-(6-ethoxypyrazin-2-yl)-2-fluoroanilino]-2-oxoethyl]carbamate?
tert-butyl N-[1-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-2-[4-(6-ethoxypyrazin-2-yl)-2-fluoroanilino]-2-oxoethyl]carbamate has a molecular weight of 592.68 g/mol, XLogP of 4.25, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-2-[4-(6-ethoxypyrazin-2-yl)-2-fluoroanilino]-2-oxoethyl]carbamate is sourced from PubChem (CID 150530840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).