1-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]-3-methylpent-1-yn-3-ol

C27H32N4O2S — CID 160608181

IUPAC1-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]-3-methylpent-1-yn-3-ol
SMILESCCC(C)(O)C#Cc1cccc(COc2cc(-c3cnc(C4CCN(C)CC4)s3)cnc2N)c1
InChIInChI=1S/C27H32N4O2S/c1-4-27(2,32)11-8-19-6-5-7-20(14-19)18-33-23-15-22(16-29-25(23)28)24-17-30-26(34-24)21-9-12-31(3)13-10-21/h5-7,14-17,21,32H,4,9-10,12-13,18H2,1-3H3,(H2,28,29)
InChIKeyYTBKUTIWFYEENS-UHFFFAOYSA-N
MW476.65 g/mol
LogP4.69
Rot. Bonds6

About 1-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]-3-methylpent-1-yn-3-ol

1-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]-3-methylpent-1-yn-3-ol (PubChem CID 160608181) has the molecular formula C27H32N4O2S and a molecular weight of 476.65 g/mol. Its IUPAC name is 1-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]-3-methylpent-1-yn-3-ol.

Molecular Properties

Compound Name1-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]-3-methylpent-1-yn-3-ol
PubChem CID160608181
Molecular FormulaC27H32N4O2S
Molecular Weight476.65 g/mol
Exact Mass476.22
IUPAC Name1-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]-3-methylpent-1-yn-3-ol
SMILESCCC(C)(O)C#Cc1cccc(COc2cc(-c3cnc(C4CCN(C)CC4)s3)cnc2N)c1
InChIInChI=1S/C27H32N4O2S/c1-4-27(2,32)11-8-19-6-5-7-20(14-19)18-33-23-15-22(16-29-25(23)28)24-17-30-26(34-24)21-9-12-31(3)13-10-21/h5-7,14-17,21,32H,4,9-10,12-13,18H2,1-3H3,(H2,28,29)
InChIKeyYTBKUTIWFYEENS-UHFFFAOYSA-N
XLogP4.69
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.65
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_OC_no_alk_C(3)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]-3-methylpent-1-yn-3-ol?
The IUPAC name of 1-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]-3-methylpent-1-yn-3-ol (CID 160608181) is 1-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]-3-methylpent-1-yn-3-ol.
What is the SMILES notation for 1-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]-3-methylpent-1-yn-3-ol?
The canonical SMILES for 1-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]-3-methylpent-1-yn-3-ol is CCC(C)(O)C#Cc1cccc(COc2cc(-c3cnc(C4CCN(C)CC4)s3)cnc2N)c1.
What is the InChIKey of 1-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]-3-methylpent-1-yn-3-ol?
The InChIKey is YTBKUTIWFYEENS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O2S/c1-4-27(2,32)11-8-19-6-5-7-20(14-19)18-33-23-15-22(16-29-25(23)28)24-17-30-26(34-24)21-9-12-31(3)13-10-21/h5-7,14-17,21,32H,4,9-10,12-13,18H2,1-3H3,(H2,28,29).
What are the key properties of 1-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]-3-methylpent-1-yn-3-ol?
1-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]-3-methylpent-1-yn-3-ol has a molecular weight of 476.65 g/mol, XLogP of 4.69, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]-3-methylpent-1-yn-3-ol is sourced from PubChem (CID 160608181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).