[2-[[4-[6-(2,6-dimethyloxan-4-yl)-2-pyridinyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]azanium;ethane

C19H29N4O2S+ — CID 154667722

IUPAC[2-[[4-[6-(2,6-dimethyloxan-4-yl)-2-pyridinyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]azanium;ethane
SMILESCC.CC1CC(c2cccc(-c3csc(NC(=O)C[NH3+])n3)n2)CC(C)O1
InChIInChI=1S/C17H22N4O2S.C2H6/c1-10-6-12(7-11(2)23-10)13-4-3-5-14(19-13)15-9-24-17(20-15)21-16(22)8-18;1-2/h3-5,9-12H,6-8,18H2,1-2H3,(H,20,21,22);1-2H3/p+1
InChIKeyXYQLGRHUUUYYJM-UHFFFAOYSA-O
MW377.53 g/mol
LogP3.08
Rot. Bonds4

About [2-[[4-[6-(2,6-dimethyloxan-4-yl)-2-pyridinyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]azanium;ethane

[2-[[4-[6-(2,6-dimethyloxan-4-yl)-2-pyridinyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]azanium;ethane (PubChem CID 154667722) has the molecular formula C19H29N4O2S+ and a molecular weight of 377.53 g/mol. Its IUPAC name is [2-[[4-[6-(2,6-dimethyloxan-4-yl)-2-pyridinyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]azanium;ethane.

Molecular Properties

Compound Name[2-[[4-[6-(2,6-dimethyloxan-4-yl)-2-pyridinyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]azanium;ethane
PubChem CID154667722
Molecular FormulaC19H29N4O2S+
Molecular Weight377.53 g/mol
Exact Mass377.20
IUPAC Name[2-[[4-[6-(2,6-dimethyloxan-4-yl)-2-pyridinyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]azanium;ethane
SMILESCC.CC1CC(c2cccc(-c3csc(NC(=O)C[NH3+])n3)n2)CC(C)O1
InChIInChI=1S/C17H22N4O2S.C2H6/c1-10-6-12(7-11(2)23-10)13-4-3-5-14(19-13)15-9-24-17(20-15)21-16(22)8-18;1-2/h3-5,9-12H,6-8,18H2,1-2H3,(H,20,21,22);1-2H3/p+1
InChIKeyXYQLGRHUUUYYJM-UHFFFAOYSA-O
XLogP3.08
TPSA91.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.53
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[[4-[6-(2,6-dimethyloxan-4-yl)-2-pyridinyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]azanium;ethane?
The IUPAC name of [2-[[4-[6-(2,6-dimethyloxan-4-yl)-2-pyridinyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]azanium;ethane (CID 154667722) is [2-[[4-[6-(2,6-dimethyloxan-4-yl)-2-pyridinyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]azanium;ethane.
What is the SMILES notation for [2-[[4-[6-(2,6-dimethyloxan-4-yl)-2-pyridinyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]azanium;ethane?
The canonical SMILES for [2-[[4-[6-(2,6-dimethyloxan-4-yl)-2-pyridinyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]azanium;ethane is CC.CC1CC(c2cccc(-c3csc(NC(=O)C[NH3+])n3)n2)CC(C)O1.
What is the InChIKey of [2-[[4-[6-(2,6-dimethyloxan-4-yl)-2-pyridinyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]azanium;ethane?
The InChIKey is XYQLGRHUUUYYJM-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H22N4O2S.C2H6/c1-10-6-12(7-11(2)23-10)13-4-3-5-14(19-13)15-9-24-17(20-15)21-16(22)8-18;1-2/h3-5,9-12H,6-8,18H2,1-2H3,(H,20,21,22);1-2H3/p+1.
What are the key properties of [2-[[4-[6-(2,6-dimethyloxan-4-yl)-2-pyridinyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]azanium;ethane?
[2-[[4-[6-(2,6-dimethyloxan-4-yl)-2-pyridinyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]azanium;ethane has a molecular weight of 377.53 g/mol, XLogP of 3.08, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-[6-(2,6-dimethyloxan-4-yl)-2-pyridinyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]azanium;ethane is sourced from PubChem (CID 154667722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).