1-[(4S)-2-[3-hydroxy-4-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]-2-pyridinyl]-4-methyl-5H-1,3-thiazol-4-yl]ethanone

C54H81N9O15S3 — CID 162012470

IUPAC1-[(4S)-2-[3-hydroxy-4-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]-2-pyridinyl]-4-methyl-5H-1,3-thiazol-4-yl]ethanone
SMILESCOCCOCCOCCNc1ccnc(C2=N[C@@](C)(C(C)=O)CS2)c1O.COCCOCCOCCNc1ccnc(C2=N[C@@](C)(C(C)=O)CS2)c1O.COCCOCCOCCNc1ccnc(C2=N[C@@](C)(C(C)=O)CS2)c1O
InChIInChI=1S/3C18H27N3O5S/c3*1-13(22)18(2)12-27-17(21-18)15-16(23)14(4-5-20-15)19-6-7-25-10-11-26-9-8-24-3/h3*4-5,23H,6-12H2,1-3H3,(H,19,20)/t3*18-/m111/s1
InChIKeyYTQSIETXWWSFGN-ASLRWESXSA-N
MW1192.49 g/mol
LogP5.16
Rot. Bonds36

About 1-[(4S)-2-[3-hydroxy-4-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]-2-pyridinyl]-4-methyl-5H-1,3-thiazol-4-yl]ethanone

1-[(4S)-2-[3-hydroxy-4-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]-2-pyridinyl]-4-methyl-5H-1,3-thiazol-4-yl]ethanone (PubChem CID 162012470) has the molecular formula C54H81N9O15S3 and a molecular weight of 1192.49 g/mol. Its IUPAC name is 1-[(4S)-2-[3-hydroxy-4-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]-2-pyridinyl]-4-methyl-5H-1,3-thiazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[(4S)-2-[3-hydroxy-4-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]-2-pyridinyl]-4-methyl-5H-1,3-thiazol-4-yl]ethanone
PubChem CID162012470
Molecular FormulaC54H81N9O15S3
Molecular Weight1192.49 g/mol
Exact Mass1191.50
IUPAC Name1-[(4S)-2-[3-hydroxy-4-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]-2-pyridinyl]-4-methyl-5H-1,3-thiazol-4-yl]ethanone
SMILESCOCCOCCOCCNc1ccnc(C2=N[C@@](C)(C(C)=O)CS2)c1O.COCCOCCOCCNc1ccnc(C2=N[C@@](C)(C(C)=O)CS2)c1O.COCCOCCOCCNc1ccnc(C2=N[C@@](C)(C(C)=O)CS2)c1O
InChIInChI=1S/3C18H27N3O5S/c3*1-13(22)18(2)12-27-17(21-18)15-16(23)14(4-5-20-15)19-6-7-25-10-11-26-9-8-24-3/h3*4-5,23H,6-12H2,1-3H3,(H,19,20)/t3*18-/m111/s1
InChIKeyYTQSIETXWWSFGN-ASLRWESXSA-N
XLogP5.16
TPSA306.81 Ų
H-Bond Donors6
H-Bond Acceptors27
Rotatable Bonds36
Heavy Atoms81
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001192.49
LogP ≤ 55.16
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

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

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Related Compounds

2-[2-hydroxy-4-[2-(2-methoxyethoxy)ethylamino]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid
CID 137071372
(4S)-2-[3-hydroxy-4-(2-propoxyethoxy)-2-pyridinyl]-4-methyl-5H-1,3-thiazole-4-carboxylate;methane
CID 158754110
2-[(4S)-4-acetyl-4-methyl-5H-1,3-thiazol-2-yl]-6-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenolate
CID 157179655
2-[2-hydroxy-4-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid
CID 136623557
disodium bis((4S)-2-[2-hydroxy-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate)
CID 140670128
methane;(4S)-2-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-oxidophenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate
CID 158441630
ethyl 2-[3-hydroxy-5-[2-(2-methoxyethoxy)ethoxy]-2-pyridinyl]-4-methyl-5H-1,3-thiazole-4-carboxylate
CID 137128608
methyl (4S)-2-[3-hydroxy-4-[2-(2-methoxyethoxy)ethoxy]-2-pyridinyl]-4,5-dihydro-1,3-thiazole-4-carboxylate
CID 144849599
4-[2-(2-methoxyethoxy)ethylamino]pyridine-3-carboxylic acid
CID 81243550
1-[2-[3-hydroxy-5-[2-(2-methoxyethoxy)ethoxy]-2-pyridinyl]-4-methyl-5H-1,3-oxazol-4-yl]ethanone
CID 137094943
iron(2+);4-methyl-2-(3-oxido-2-pyridinyl)-5H-1,3-thiazole-4-carboxylate
CID 10334491
2-[2-(2-methoxyethoxy)ethylamino]benzoic acid
CID 62230020

Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-2-[3-hydroxy-4-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]-2-pyridinyl]-4-methyl-5H-1,3-thiazol-4-yl]ethanone?
The IUPAC name of 1-[(4S)-2-[3-hydroxy-4-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]-2-pyridinyl]-4-methyl-5H-1,3-thiazol-4-yl]ethanone (CID 162012470) is 1-[(4S)-2-[3-hydroxy-4-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]-2-pyridinyl]-4-methyl-5H-1,3-thiazol-4-yl]ethanone.
What is the SMILES notation for 1-[(4S)-2-[3-hydroxy-4-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]-2-pyridinyl]-4-methyl-5H-1,3-thiazol-4-yl]ethanone?
The canonical SMILES for 1-[(4S)-2-[3-hydroxy-4-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]-2-pyridinyl]-4-methyl-5H-1,3-thiazol-4-yl]ethanone is COCCOCCOCCNc1ccnc(C2=N[C@@](C)(C(C)=O)CS2)c1O.COCCOCCOCCNc1ccnc(C2=N[C@@](C)(C(C)=O)CS2)c1O.COCCOCCOCCNc1ccnc(C2=N[C@@](C)(C(C)=O)CS2)c1O.
What is the InChIKey of 1-[(4S)-2-[3-hydroxy-4-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]-2-pyridinyl]-4-methyl-5H-1,3-thiazol-4-yl]ethanone?
The InChIKey is YTQSIETXWWSFGN-ASLRWESXSA-N. The full InChI is InChI=1S/3C18H27N3O5S/c3*1-13(22)18(2)12-27-17(21-18)15-16(23)14(4-5-20-15)19-6-7-25-10-11-26-9-8-24-3/h3*4-5,23H,6-12H2,1-3H3,(H,19,20)/t3*18-/m111/s1.
What are the key properties of 1-[(4S)-2-[3-hydroxy-4-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]-2-pyridinyl]-4-methyl-5H-1,3-thiazol-4-yl]ethanone?
1-[(4S)-2-[3-hydroxy-4-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]-2-pyridinyl]-4-methyl-5H-1,3-thiazol-4-yl]ethanone has a molecular weight of 1192.49 g/mol, XLogP of 5.16, 36 rotatable bonds, 6 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S)-2-[3-hydroxy-4-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]-2-pyridinyl]-4-methyl-5H-1,3-thiazol-4-yl]ethanone is sourced from PubChem (CID 162012470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).