2-[2-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]bicyclo[1.1.0]butan-2-ol

C27H28N4O2S — CID 159994419

IUPAC2-[2-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]bicyclo[1.1.0]butan-2-ol
SMILESCN1CCC(c2ncc(-c3cnc(N)c(OCc4cccc(C#CC5(O)C6CC65)c4)c3)s2)CC1
InChIInChI=1S/C27H28N4O2S/c1-31-9-6-19(7-10-31)26-30-15-24(34-26)20-12-23(25(28)29-14-20)33-16-18-4-2-3-17(11-18)5-8-27(32)21-13-22(21)27/h2-4,11-12,14-15,19,21-22,32H,6-7,9-10,13,16H2,1H3,(H2,28,29)
InChIKeyUADYFTLRCFLSEM-UHFFFAOYSA-N
MW472.61 g/mol
LogP3.91
Rot. Bonds5

About 2-[2-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]bicyclo[1.1.0]butan-2-ol

2-[2-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]bicyclo[1.1.0]butan-2-ol (PubChem CID 159994419) has the molecular formula C27H28N4O2S and a molecular weight of 472.61 g/mol. Its IUPAC name is 2-[2-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]bicyclo[1.1.0]butan-2-ol.

Molecular Properties

Compound Name2-[2-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]bicyclo[1.1.0]butan-2-ol
PubChem CID159994419
Molecular FormulaC27H28N4O2S
Molecular Weight472.61 g/mol
Exact Mass472.19
IUPAC Name2-[2-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]bicyclo[1.1.0]butan-2-ol
SMILESCN1CCC(c2ncc(-c3cnc(N)c(OCc4cccc(C#CC5(O)C6CC65)c4)c3)s2)CC1
InChIInChI=1S/C27H28N4O2S/c1-31-9-6-19(7-10-31)26-30-15-24(34-26)20-12-23(25(28)29-14-20)33-16-18-4-2-3-17(11-18)5-8-27(32)21-13-22(21)27/h2-4,11-12,14-15,19,21-22,32H,6-7,9-10,13,16H2,1H3,(H2,28,29)
InChIKeyUADYFTLRCFLSEM-UHFFFAOYSA-N
XLogP3.91
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.61
LogP ≤ 53.91
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 2-[2-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]bicyclo[1.1.0]butan-2-ol?
The IUPAC name of 2-[2-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]bicyclo[1.1.0]butan-2-ol (CID 159994419) is 2-[2-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]bicyclo[1.1.0]butan-2-ol.
What is the SMILES notation for 2-[2-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]bicyclo[1.1.0]butan-2-ol?
The canonical SMILES for 2-[2-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]bicyclo[1.1.0]butan-2-ol is CN1CCC(c2ncc(-c3cnc(N)c(OCc4cccc(C#CC5(O)C6CC65)c4)c3)s2)CC1.
What is the InChIKey of 2-[2-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]bicyclo[1.1.0]butan-2-ol?
The InChIKey is UADYFTLRCFLSEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O2S/c1-31-9-6-19(7-10-31)26-30-15-24(34-26)20-12-23(25(28)29-14-20)33-16-18-4-2-3-17(11-18)5-8-27(32)21-13-22(21)27/h2-4,11-12,14-15,19,21-22,32H,6-7,9-10,13,16H2,1H3,(H2,28,29).
What are the key properties of 2-[2-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]bicyclo[1.1.0]butan-2-ol?
2-[2-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]bicyclo[1.1.0]butan-2-ol has a molecular weight of 472.61 g/mol, XLogP of 3.91, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]bicyclo[1.1.0]butan-2-ol is sourced from PubChem (CID 159994419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).