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

C25H30N6O6S2 — CID 155162989

IUPACtert-butyl N-[1-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-2-[4-(6-ethoxypyrazin-2-yl)anilino]-2-oxoethyl]carbamate
SMILESCCOc1cncc(-c2ccc(NC(=O)C(NC(=O)OC(C)(C)C)c3csc(NS(=O)(=O)C4CC4)n3)cc2)n1
InChIInChI=1S/C25H30N6O6S2/c1-5-36-20-13-26-12-18(28-20)15-6-8-16(9-7-15)27-22(32)21(30-24(33)37-25(2,3)4)19-14-38-23(29-19)31-39(34,35)17-10-11-17/h6-9,12-14,17,21H,5,10-11H2,1-4H3,(H,27,32)(H,29,31)(H,30,33)
InChIKeyQLIFGZOZNOODIL-UHFFFAOYSA-N
MW574.69 g/mol
LogP4.11
Rot. Bonds10

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

tert-butyl N-[1-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-2-[4-(6-ethoxypyrazin-2-yl)anilino]-2-oxoethyl]carbamate (PubChem CID 155162989) has the molecular formula C25H30N6O6S2 and a molecular weight of 574.69 g/mol. Its IUPAC name is tert-butyl N-[1-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-2-[4-(6-ethoxypyrazin-2-yl)anilino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-2-[4-(6-ethoxypyrazin-2-yl)anilino]-2-oxoethyl]carbamate
PubChem CID155162989
Molecular FormulaC25H30N6O6S2
Molecular Weight574.69 g/mol
Exact Mass574.17
IUPAC Nametert-butyl N-[1-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-2-[4-(6-ethoxypyrazin-2-yl)anilino]-2-oxoethyl]carbamate
SMILESCCOc1cncc(-c2ccc(NC(=O)C(NC(=O)OC(C)(C)C)c3csc(NS(=O)(=O)C4CC4)n3)cc2)n1
InChIInChI=1S/C25H30N6O6S2/c1-5-36-20-13-26-12-18(28-20)15-6-8-16(9-7-15)27-22(32)21(30-24(33)37-25(2,3)4)19-14-38-23(29-19)31-39(34,35)17-10-11-17/h6-9,12-14,17,21H,5,10-11H2,1-4H3,(H,27,32)(H,29,31)(H,30,33)
InChIKeyQLIFGZOZNOODIL-UHFFFAOYSA-N
XLogP4.11
TPSA161.50 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.69
LogP ≤ 54.11
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)anilino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[1-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-2-[4-(6-ethoxypyrazin-2-yl)anilino]-2-oxoethyl]carbamate (CID 155162989) is tert-butyl N-[1-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-2-[4-(6-ethoxypyrazin-2-yl)anilino]-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)anilino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-2-[4-(6-ethoxypyrazin-2-yl)anilino]-2-oxoethyl]carbamate is CCOc1cncc(-c2ccc(NC(=O)C(NC(=O)OC(C)(C)C)c3csc(NS(=O)(=O)C4CC4)n3)cc2)n1.
What is the InChIKey of tert-butyl N-[1-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-2-[4-(6-ethoxypyrazin-2-yl)anilino]-2-oxoethyl]carbamate?
The InChIKey is QLIFGZOZNOODIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O6S2/c1-5-36-20-13-26-12-18(28-20)15-6-8-16(9-7-15)27-22(32)21(30-24(33)37-25(2,3)4)19-14-38-23(29-19)31-39(34,35)17-10-11-17/h6-9,12-14,17,21H,5,10-11H2,1-4H3,(H,27,32)(H,29,31)(H,30,33).
What are the key properties of tert-butyl N-[1-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-2-[4-(6-ethoxypyrazin-2-yl)anilino]-2-oxoethyl]carbamate?
tert-butyl N-[1-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-2-[4-(6-ethoxypyrazin-2-yl)anilino]-2-oxoethyl]carbamate has a molecular weight of 574.69 g/mol, XLogP of 4.11, 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)anilino]-2-oxoethyl]carbamate is sourced from PubChem (CID 155162989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).