[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-aminopyrazine-2-carboxylate

C18H17N5O3S — CID 7802225

IUPAC[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-aminopyrazine-2-carboxylate
SMILESCc1ccccc1NC(=O)Cc1nc(COC(=O)c2nccnc2N)cs1
InChIInChI=1S/C18H17N5O3S/c1-11-4-2-3-5-13(11)23-14(24)8-15-22-12(10-27-15)9-26-18(25)16-17(19)21-7-6-20-16/h2-7,10H,8-9H2,1H3,(H2,19,21)(H,23,24)
InChIKeyKDGGBXPONIWGPX-UHFFFAOYSA-N
MW383.43 g/mol
LogP2.36
Rot. Bonds6

About [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-aminopyrazine-2-carboxylate

[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-aminopyrazine-2-carboxylate (PubChem CID 7802225) has the molecular formula C18H17N5O3S and a molecular weight of 383.43 g/mol. Its IUPAC name is [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-aminopyrazine-2-carboxylate.

Molecular Properties

Compound Name[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-aminopyrazine-2-carboxylate
PubChem CID7802225
Molecular FormulaC18H17N5O3S
Molecular Weight383.43 g/mol
Exact Mass383.11
IUPAC Name[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-aminopyrazine-2-carboxylate
SMILESCc1ccccc1NC(=O)Cc1nc(COC(=O)c2nccnc2N)cs1
InChIInChI=1S/C18H17N5O3S/c1-11-4-2-3-5-13(11)23-14(24)8-15-22-12(10-27-15)9-26-18(25)16-17(19)21-7-6-20-16/h2-7,10H,8-9H2,1H3,(H2,19,21)(H,23,24)
InChIKeyKDGGBXPONIWGPX-UHFFFAOYSA-N
XLogP2.36
TPSA120.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-aminopyrazine-2-carboxylate?
The IUPAC name of [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-aminopyrazine-2-carboxylate (CID 7802225) is [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-aminopyrazine-2-carboxylate.
What is the SMILES notation for [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-aminopyrazine-2-carboxylate?
The canonical SMILES for [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-aminopyrazine-2-carboxylate is Cc1ccccc1NC(=O)Cc1nc(COC(=O)c2nccnc2N)cs1.
What is the InChIKey of [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-aminopyrazine-2-carboxylate?
The InChIKey is KDGGBXPONIWGPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O3S/c1-11-4-2-3-5-13(11)23-14(24)8-15-22-12(10-27-15)9-26-18(25)16-17(19)21-7-6-20-16/h2-7,10H,8-9H2,1H3,(H2,19,21)(H,23,24).
What are the key properties of [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-aminopyrazine-2-carboxylate?
[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-aminopyrazine-2-carboxylate has a molecular weight of 383.43 g/mol, XLogP of 2.36, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-aminopyrazine-2-carboxylate is sourced from PubChem (CID 7802225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).