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

C28H32N4O2S — CID 158551323

IUPAC1-[2-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]cyclopentan-1-ol
SMILESCN1CCC(c2ncc(-c3cnc(N)c(OCc4cccc(C#CC5(O)CCCC5)c4)c3)s2)CC1
InChIInChI=1S/C28H32N4O2S/c1-32-13-8-22(9-14-32)27-31-18-25(35-27)23-16-24(26(29)30-17-23)34-19-21-6-4-5-20(15-21)7-12-28(33)10-2-3-11-28/h4-6,15-18,22,33H,2-3,8-11,13-14,19H2,1H3,(H2,29,30)
InChIKeyXFQYDTAESFAYBV-UHFFFAOYSA-N
MW488.66 g/mol
LogP4.83
Rot. Bonds5

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

1-[2-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]cyclopentan-1-ol (PubChem CID 158551323) has the molecular formula C28H32N4O2S and a molecular weight of 488.66 g/mol. Its IUPAC name is 1-[2-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]cyclopentan-1-ol.

Molecular Properties

Compound Name1-[2-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]cyclopentan-1-ol
PubChem CID158551323
Molecular FormulaC28H32N4O2S
Molecular Weight488.66 g/mol
Exact Mass488.22
IUPAC Name1-[2-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]cyclopentan-1-ol
SMILESCN1CCC(c2ncc(-c3cnc(N)c(OCc4cccc(C#CC5(O)CCCC5)c4)c3)s2)CC1
InChIInChI=1S/C28H32N4O2S/c1-32-13-8-22(9-14-32)27-31-18-25(35-27)23-16-24(26(29)30-17-23)34-19-21-6-4-5-20(15-21)7-12-28(33)10-2-3-11-28/h4-6,15-18,22,33H,2-3,8-11,13-14,19H2,1H3,(H2,29,30)
InChIKeyXFQYDTAESFAYBV-UHFFFAOYSA-N
XLogP4.83
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.66
LogP ≤ 54.83
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-[2-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]cyclopentan-1-ol?
The IUPAC name of 1-[2-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]cyclopentan-1-ol (CID 158551323) is 1-[2-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]cyclopentan-1-ol.
What is the SMILES notation for 1-[2-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]cyclopentan-1-ol?
The canonical SMILES for 1-[2-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]cyclopentan-1-ol is CN1CCC(c2ncc(-c3cnc(N)c(OCc4cccc(C#CC5(O)CCCC5)c4)c3)s2)CC1.
What is the InChIKey of 1-[2-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]cyclopentan-1-ol?
The InChIKey is XFQYDTAESFAYBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O2S/c1-32-13-8-22(9-14-32)27-31-18-25(35-27)23-16-24(26(29)30-17-23)34-19-21-6-4-5-20(15-21)7-12-28(33)10-2-3-11-28/h4-6,15-18,22,33H,2-3,8-11,13-14,19H2,1H3,(H2,29,30).
What are the key properties of 1-[2-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]cyclopentan-1-ol?
1-[2-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]cyclopentan-1-ol has a molecular weight of 488.66 g/mol, XLogP of 4.83, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]cyclopentan-1-ol is sourced from PubChem (CID 158551323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).