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

C26H31N5O3S — CID 157136218

IUPAC4-[4-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]-5-methoxy-2-pyridinyl]-2-methylbut-3-yn-2-ol
SMILESCOc1cnc(C#CC(C)(C)O)cc1COc1cc(-c2cnc(C3CCN(C)CC3)s2)cnc1N
InChIInChI=1S/C26H31N5O3S/c1-26(2,32)8-5-20-11-19(22(33-4)14-28-20)16-34-21-12-18(13-29-24(21)27)23-15-30-25(35-23)17-6-9-31(3)10-7-17/h11-15,17,32H,6-7,9-10,16H2,1-4H3,(H2,27,29)
InChIKeyFVVCPMFJMQXOBN-UHFFFAOYSA-N
MW493.63 g/mol
LogP3.70
Rot. Bonds6

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

4-[4-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]-5-methoxy-2-pyridinyl]-2-methylbut-3-yn-2-ol (PubChem CID 157136218) has the molecular formula C26H31N5O3S and a molecular weight of 493.63 g/mol. Its IUPAC name is 4-[4-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]-5-methoxy-2-pyridinyl]-2-methylbut-3-yn-2-ol.

Molecular Properties

Compound Name4-[4-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]-5-methoxy-2-pyridinyl]-2-methylbut-3-yn-2-ol
PubChem CID157136218
Molecular FormulaC26H31N5O3S
Molecular Weight493.63 g/mol
Exact Mass493.21
IUPAC Name4-[4-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]-5-methoxy-2-pyridinyl]-2-methylbut-3-yn-2-ol
SMILESCOc1cnc(C#CC(C)(C)O)cc1COc1cc(-c2cnc(C3CCN(C)CC3)s2)cnc1N
InChIInChI=1S/C26H31N5O3S/c1-26(2,32)8-5-20-11-19(22(33-4)14-28-20)16-34-21-12-18(13-29-24(21)27)23-15-30-25(35-23)17-6-9-31(3)10-7-17/h11-15,17,32H,6-7,9-10,16H2,1-4H3,(H2,27,29)
InChIKeyFVVCPMFJMQXOBN-UHFFFAOYSA-N
XLogP3.70
TPSA106.62 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.63
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-[4-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]-5-methoxy-2-pyridinyl]-2-methylbut-3-yn-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]-5-methoxy-2-pyridinyl]-2-methylbut-3-yn-2-ol?
The IUPAC name of 4-[4-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]-5-methoxy-2-pyridinyl]-2-methylbut-3-yn-2-ol (CID 157136218) is 4-[4-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]-5-methoxy-2-pyridinyl]-2-methylbut-3-yn-2-ol.
What is the SMILES notation for 4-[4-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]-5-methoxy-2-pyridinyl]-2-methylbut-3-yn-2-ol?
The canonical SMILES for 4-[4-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]-5-methoxy-2-pyridinyl]-2-methylbut-3-yn-2-ol is COc1cnc(C#CC(C)(C)O)cc1COc1cc(-c2cnc(C3CCN(C)CC3)s2)cnc1N.
What is the InChIKey of 4-[4-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]-5-methoxy-2-pyridinyl]-2-methylbut-3-yn-2-ol?
The InChIKey is FVVCPMFJMQXOBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O3S/c1-26(2,32)8-5-20-11-19(22(33-4)14-28-20)16-34-21-12-18(13-29-24(21)27)23-15-30-25(35-23)17-6-9-31(3)10-7-17/h11-15,17,32H,6-7,9-10,16H2,1-4H3,(H2,27,29).
What are the key properties of 4-[4-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]-5-methoxy-2-pyridinyl]-2-methylbut-3-yn-2-ol?
4-[4-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]-5-methoxy-2-pyridinyl]-2-methylbut-3-yn-2-ol has a molecular weight of 493.63 g/mol, XLogP of 3.70, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]-5-methoxy-2-pyridinyl]-2-methylbut-3-yn-2-ol is sourced from PubChem (CID 157136218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).