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

C58H66N8O6S2 — CID 161238622

IUPAC1-[2-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]cyclohexan-1-ol;1-[2-[3-[[5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-2-nitro-3-pyridinyl]oxymethyl]phenyl]ethynyl]cyclohexan-1-ol
SMILESCN1CCC(c2ncc(-c3cnc(N)c(OCc4cccc(C#CC5(O)CCCCC5)c4)c3)s2)CC1.CN1CCC(c2ncc(-c3cnc([N+](=O)[O-])c(OCc4cccc(C#CC5(O)CCCCC5)c4)c3)s2)CC1
InChIInChI=1S/C29H32N4O4S.C29H34N4O2S/c1-32-14-9-23(10-15-32)28-31-19-26(38-28)24-17-25(27(30-18-24)33(35)36)37-20-22-7-5-6-21(16-22)8-13-29(34)11-3-2-4-12-29;1-33-14-9-23(10-15-33)28-32-19-26(36-28)24-17-25(27(30)31-18-24)35-20-22-7-5-6-21(16-22)8-13-29(34)11-3-2-4-12-29/h5-7,16-19,23,34H,2-4,9-12,14-15,20H2,1H3;5-7,16-19,23,34H,2-4,9-12,14-15,20H2,1H3,(H2,30,31)
InChIKeyUZRXMYBNHSLELC-UHFFFAOYSA-N
MW1035.35 g/mol
LogP10.77
Rot. Bonds11

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

1-[2-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]cyclohexan-1-ol;1-[2-[3-[[5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-2-nitro-3-pyridinyl]oxymethyl]phenyl]ethynyl]cyclohexan-1-ol (PubChem CID 161238622) has the molecular formula C58H66N8O6S2 and a molecular weight of 1035.35 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]cyclohexan-1-ol;1-[2-[3-[[5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-2-nitro-3-pyridinyl]oxymethyl]phenyl]ethynyl]cyclohexan-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]cyclohexan-1-ol;1-[2-[3-[[5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-2-nitro-3-pyridinyl]oxymethyl]phenyl]ethynyl]cyclohexan-1-ol
PubChem CID161238622
Molecular FormulaC58H66N8O6S2
Molecular Weight1035.35 g/mol
Exact Mass1034.45
IUPAC Name1-[2-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]cyclohexan-1-ol;1-[2-[3-[[5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-2-nitro-3-pyridinyl]oxymethyl]phenyl]ethynyl]cyclohexan-1-ol
SMILESCN1CCC(c2ncc(-c3cnc(N)c(OCc4cccc(C#CC5(O)CCCCC5)c4)c3)s2)CC1.CN1CCC(c2ncc(-c3cnc([N+](=O)[O-])c(OCc4cccc(C#CC5(O)CCCCC5)c4)c3)s2)CC1
InChIInChI=1S/C29H32N4O4S.C29H34N4O2S/c1-32-14-9-23(10-15-32)28-31-19-26(38-28)24-17-25(27(30-18-24)33(35)36)37-20-22-7-5-6-21(16-22)8-13-29(34)11-3-2-4-12-29;1-33-14-9-23(10-15-33)28-32-19-26(36-28)24-17-25(27(30)31-18-24)35-20-22-7-5-6-21(16-22)8-13-29(34)11-3-2-4-12-29/h5-7,16-19,23,34H,2-4,9-12,14-15,20H2,1H3;5-7,16-19,23,34H,2-4,9-12,14-15,20H2,1H3,(H2,30,31)
InChIKeyUZRXMYBNHSLELC-UHFFFAOYSA-N
XLogP10.77
TPSA186.12 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001035.35
LogP ≤ 510.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 1-[2-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]cyclohexan-1-ol;1-[2-[3-[[5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-2-nitro-3-pyridinyl]oxymethyl]phenyl]ethynyl]cyclohexan-1-ol with MolForge

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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]cyclohexan-1-ol;1-[2-[3-[[5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-2-nitro-3-pyridinyl]oxymethyl]phenyl]ethynyl]cyclohexan-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]cyclohexan-1-ol;1-[2-[3-[[5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-2-nitro-3-pyridinyl]oxymethyl]phenyl]ethynyl]cyclohexan-1-ol (CID 161238622) is 1-[2-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]cyclohexan-1-ol;1-[2-[3-[[5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-2-nitro-3-pyridinyl]oxymethyl]phenyl]ethynyl]cyclohexan-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]cyclohexan-1-ol;1-[2-[3-[[5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-2-nitro-3-pyridinyl]oxymethyl]phenyl]ethynyl]cyclohexan-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]cyclohexan-1-ol;1-[2-[3-[[5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-2-nitro-3-pyridinyl]oxymethyl]phenyl]ethynyl]cyclohexan-1-ol is CN1CCC(c2ncc(-c3cnc(N)c(OCc4cccc(C#CC5(O)CCCCC5)c4)c3)s2)CC1.CN1CCC(c2ncc(-c3cnc([N+](=O)[O-])c(OCc4cccc(C#CC5(O)CCCCC5)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]cyclohexan-1-ol;1-[2-[3-[[5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-2-nitro-3-pyridinyl]oxymethyl]phenyl]ethynyl]cyclohexan-1-ol?
The InChIKey is UZRXMYBNHSLELC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O4S.C29H34N4O2S/c1-32-14-9-23(10-15-32)28-31-19-26(38-28)24-17-25(27(30-18-24)33(35)36)37-20-22-7-5-6-21(16-22)8-13-29(34)11-3-2-4-12-29;1-33-14-9-23(10-15-33)28-32-19-26(36-28)24-17-25(27(30)31-18-24)35-20-22-7-5-6-21(16-22)8-13-29(34)11-3-2-4-12-29/h5-7,16-19,23,34H,2-4,9-12,14-15,20H2,1H3;5-7,16-19,23,34H,2-4,9-12,14-15,20H2,1H3,(H2,30,31).
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]cyclohexan-1-ol;1-[2-[3-[[5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-2-nitro-3-pyridinyl]oxymethyl]phenyl]ethynyl]cyclohexan-1-ol?
1-[2-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]cyclohexan-1-ol;1-[2-[3-[[5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-2-nitro-3-pyridinyl]oxymethyl]phenyl]ethynyl]cyclohexan-1-ol has a molecular weight of 1035.35 g/mol, XLogP of 10.77, 11 rotatable bonds, 3 hydrogen bond donors, and 15 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]cyclohexan-1-ol;1-[2-[3-[[5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-2-nitro-3-pyridinyl]oxymethyl]phenyl]ethynyl]cyclohexan-1-ol is sourced from PubChem (CID 161238622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).