ethyl 2-[(1S)-1-aminoethyl]-5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazole-4-carboxylate

C19H21N5O2S — CID 58706913

IUPACethyl 2-[(1S)-1-aminoethyl]-5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc([C@H](C)N)sc1-c1cccc(Nc2cc(C)ccn2)n1
InChIInChI=1S/C19H21N5O2S/c1-4-26-19(25)16-17(27-18(24-16)12(3)20)13-6-5-7-14(22-13)23-15-10-11(2)8-9-21-15/h5-10,12H,4,20H2,1-3H3,(H,21,22,23)/t12-/m0/s1
InChIKeyIVOBCMNXYFKMMO-LBPRGKRZSA-N
MW383.48 g/mol
LogP3.85
Rot. Bonds6

About ethyl 2-[(1S)-1-aminoethyl]-5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazole-4-carboxylate

ethyl 2-[(1S)-1-aminoethyl]-5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazole-4-carboxylate (PubChem CID 58706913) has the molecular formula C19H21N5O2S and a molecular weight of 383.48 g/mol. Its IUPAC name is ethyl 2-[(1S)-1-aminoethyl]-5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(1S)-1-aminoethyl]-5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazole-4-carboxylate
PubChem CID58706913
Molecular FormulaC19H21N5O2S
Molecular Weight383.48 g/mol
Exact Mass383.14
IUPAC Nameethyl 2-[(1S)-1-aminoethyl]-5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc([C@H](C)N)sc1-c1cccc(Nc2cc(C)ccn2)n1
InChIInChI=1S/C19H21N5O2S/c1-4-26-19(25)16-17(27-18(24-16)12(3)20)13-6-5-7-14(22-13)23-15-10-11(2)8-9-21-15/h5-10,12H,4,20H2,1-3H3,(H,21,22,23)/t12-/m0/s1
InChIKeyIVOBCMNXYFKMMO-LBPRGKRZSA-N
XLogP3.85
TPSA103.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.48
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1S)-1-aminoethyl]-5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[(1S)-1-aminoethyl]-5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazole-4-carboxylate (CID 58706913) is ethyl 2-[(1S)-1-aminoethyl]-5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[(1S)-1-aminoethyl]-5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[(1S)-1-aminoethyl]-5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1nc([C@H](C)N)sc1-c1cccc(Nc2cc(C)ccn2)n1.
What is the InChIKey of ethyl 2-[(1S)-1-aminoethyl]-5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazole-4-carboxylate?
The InChIKey is IVOBCMNXYFKMMO-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H21N5O2S/c1-4-26-19(25)16-17(27-18(24-16)12(3)20)13-6-5-7-14(22-13)23-15-10-11(2)8-9-21-15/h5-10,12H,4,20H2,1-3H3,(H,21,22,23)/t12-/m0/s1.
What are the key properties of ethyl 2-[(1S)-1-aminoethyl]-5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazole-4-carboxylate?
ethyl 2-[(1S)-1-aminoethyl]-5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazole-4-carboxylate has a molecular weight of 383.48 g/mol, XLogP of 3.85, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1S)-1-aminoethyl]-5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 58706913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).