1-[2-[2-(2-aminoethyl)-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]undecan-1-one

C19H29N3OS2 — CID 167702267

IUPAC1-[2-[2-(2-aminoethyl)-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]undecan-1-one
SMILESCCCCCCCCCCC(=O)c1csc(-c2csc(CCN)n2)n1
InChIInChI=1S/C19H29N3OS2/c1-2-3-4-5-6-7-8-9-10-17(23)15-13-25-19(22-15)16-14-24-18(21-16)11-12-20/h13-14H,2-12,20H2,1H3
InChIKeyKCQUZKJVZHUPCO-UHFFFAOYSA-N
MW379.60 g/mol
LogP5.48
Rot. Bonds13

About 1-[2-[2-(2-aminoethyl)-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]undecan-1-one

1-[2-[2-(2-aminoethyl)-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]undecan-1-one (PubChem CID 167702267) has the molecular formula C19H29N3OS2 and a molecular weight of 379.60 g/mol. Its IUPAC name is 1-[2-[2-(2-aminoethyl)-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]undecan-1-one.

Molecular Properties

Compound Name1-[2-[2-(2-aminoethyl)-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]undecan-1-one
PubChem CID167702267
Molecular FormulaC19H29N3OS2
Molecular Weight379.60 g/mol
Exact Mass379.18
IUPAC Name1-[2-[2-(2-aminoethyl)-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]undecan-1-one
SMILESCCCCCCCCCCC(=O)c1csc(-c2csc(CCN)n2)n1
InChIInChI=1S/C19H29N3OS2/c1-2-3-4-5-6-7-8-9-10-17(23)15-13-25-19(22-15)16-14-24-18(21-16)11-12-20/h13-14H,2-12,20H2,1H3
InChIKeyKCQUZKJVZHUPCO-UHFFFAOYSA-N
XLogP5.48
TPSA68.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.60
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-[4-(4-acetyl-1,3-thiazol-2-yl)-1,3-thiazol-2-yl]ethyl]butanamide
CID 123645494
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CID 147234087
N-hydroxy-7-[2-(2-methyl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]-7-oxoheptanamide
CID 159195962
tert-butyl N-[[4-[4-[8-(hydroxyamino)-8-oxooctanoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methyl]carbamate
CID 159195964
1-[2-(1-Aminoethyl)-1,3-thiazol-4-yl]oct-7-en-1-one
CID 107010915
1-[2-(2-Aminoethyl)-1,3-thiazol-4-yl]decan-1-one
CID 113539933
1-[2-(Aminomethyl)-1,3-thiazol-4-yl]decan-1-one
CID 116585070
1-[2-(Aminomethyl)-1,3-thiazol-4-yl]nonan-1-one
CID 116585071
1-[2-(Aminomethyl)-1,3-thiazol-4-yl]octan-1-one
CID 116585108
1-[2-(Aminomethyl)-1,3-thiazol-4-yl]undecan-1-one
CID 116585151
1-[2-(Aminomethyl)-1,3-thiazol-4-yl]heptan-1-one
CID 116585224
1-[2-(Aminomethyl)-1,3-thiazol-4-yl]hexan-1-one
CID 116585261

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(2-aminoethyl)-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]undecan-1-one?
The IUPAC name of 1-[2-[2-(2-aminoethyl)-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]undecan-1-one (CID 167702267) is 1-[2-[2-(2-aminoethyl)-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]undecan-1-one.
What is the SMILES notation for 1-[2-[2-(2-aminoethyl)-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]undecan-1-one?
The canonical SMILES for 1-[2-[2-(2-aminoethyl)-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]undecan-1-one is CCCCCCCCCCC(=O)c1csc(-c2csc(CCN)n2)n1.
What is the InChIKey of 1-[2-[2-(2-aminoethyl)-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]undecan-1-one?
The InChIKey is KCQUZKJVZHUPCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3OS2/c1-2-3-4-5-6-7-8-9-10-17(23)15-13-25-19(22-15)16-14-24-18(21-16)11-12-20/h13-14H,2-12,20H2,1H3.
What are the key properties of 1-[2-[2-(2-aminoethyl)-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]undecan-1-one?
1-[2-[2-(2-aminoethyl)-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]undecan-1-one has a molecular weight of 379.60 g/mol, XLogP of 5.48, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(2-aminoethyl)-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]undecan-1-one is sourced from PubChem (CID 167702267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).