butyl 4-[1-hydroxy-1-[5-[6-[(4-methoxy-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-1,3-thiazol-2-yl]ethyl]cyclohexane-1-carboxylate

C28H36N4O4S — CID 90092164

IUPACbutyl 4-[1-hydroxy-1-[5-[6-[(4-methoxy-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-1,3-thiazol-2-yl]ethyl]cyclohexane-1-carboxylate
SMILESCCCCOC(=O)C1CCC(C(C)(O)c2ncc(-c3cc(C)cc(Nc4cc(OC)ccn4)n3)s2)CC1
InChIInChI=1S/C28H36N4O4S/c1-5-6-13-36-26(33)19-7-9-20(10-8-19)28(3,34)27-30-17-23(37-27)22-14-18(2)15-25(31-22)32-24-16-21(35-4)11-12-29-24/h11-12,14-17,19-20,34H,5-10,13H2,1-4H3,(H,29,31,32)
InChIKeyCTJTYONQBNWOTO-UHFFFAOYSA-N
MW524.69 g/mol
LogP6.02
Rot. Bonds10

About butyl 4-[1-hydroxy-1-[5-[6-[(4-methoxy-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-1,3-thiazol-2-yl]ethyl]cyclohexane-1-carboxylate

butyl 4-[1-hydroxy-1-[5-[6-[(4-methoxy-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-1,3-thiazol-2-yl]ethyl]cyclohexane-1-carboxylate (PubChem CID 90092164) has the molecular formula C28H36N4O4S and a molecular weight of 524.69 g/mol. Its IUPAC name is butyl 4-[1-hydroxy-1-[5-[6-[(4-methoxy-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-1,3-thiazol-2-yl]ethyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namebutyl 4-[1-hydroxy-1-[5-[6-[(4-methoxy-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-1,3-thiazol-2-yl]ethyl]cyclohexane-1-carboxylate
PubChem CID90092164
Molecular FormulaC28H36N4O4S
Molecular Weight524.69 g/mol
Exact Mass524.25
IUPAC Namebutyl 4-[1-hydroxy-1-[5-[6-[(4-methoxy-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-1,3-thiazol-2-yl]ethyl]cyclohexane-1-carboxylate
SMILESCCCCOC(=O)C1CCC(C(C)(O)c2ncc(-c3cc(C)cc(Nc4cc(OC)ccn4)n3)s2)CC1
InChIInChI=1S/C28H36N4O4S/c1-5-6-13-36-26(33)19-7-9-20(10-8-19)28(3,34)27-30-17-23(37-27)22-14-18(2)15-25(31-22)32-24-16-21(35-4)11-12-29-24/h11-12,14-17,19-20,34H,5-10,13H2,1-4H3,(H,29,31,32)
InChIKeyCTJTYONQBNWOTO-UHFFFAOYSA-N
XLogP6.02
TPSA106.46 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.69
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze butyl 4-[1-hydroxy-1-[5-[6-[(4-methoxy-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-1,3-thiazol-2-yl]ethyl]cyclohexane-1-carboxylate 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 butyl 4-[1-hydroxy-1-[5-[6-[(4-methoxy-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-1,3-thiazol-2-yl]ethyl]cyclohexane-1-carboxylate?
The IUPAC name of butyl 4-[1-hydroxy-1-[5-[6-[(4-methoxy-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-1,3-thiazol-2-yl]ethyl]cyclohexane-1-carboxylate (CID 90092164) is butyl 4-[1-hydroxy-1-[5-[6-[(4-methoxy-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-1,3-thiazol-2-yl]ethyl]cyclohexane-1-carboxylate.
What is the SMILES notation for butyl 4-[1-hydroxy-1-[5-[6-[(4-methoxy-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-1,3-thiazol-2-yl]ethyl]cyclohexane-1-carboxylate?
The canonical SMILES for butyl 4-[1-hydroxy-1-[5-[6-[(4-methoxy-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-1,3-thiazol-2-yl]ethyl]cyclohexane-1-carboxylate is CCCCOC(=O)C1CCC(C(C)(O)c2ncc(-c3cc(C)cc(Nc4cc(OC)ccn4)n3)s2)CC1.
What is the InChIKey of butyl 4-[1-hydroxy-1-[5-[6-[(4-methoxy-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-1,3-thiazol-2-yl]ethyl]cyclohexane-1-carboxylate?
The InChIKey is CTJTYONQBNWOTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O4S/c1-5-6-13-36-26(33)19-7-9-20(10-8-19)28(3,34)27-30-17-23(37-27)22-14-18(2)15-25(31-22)32-24-16-21(35-4)11-12-29-24/h11-12,14-17,19-20,34H,5-10,13H2,1-4H3,(H,29,31,32).
What are the key properties of butyl 4-[1-hydroxy-1-[5-[6-[(4-methoxy-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-1,3-thiazol-2-yl]ethyl]cyclohexane-1-carboxylate?
butyl 4-[1-hydroxy-1-[5-[6-[(4-methoxy-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-1,3-thiazol-2-yl]ethyl]cyclohexane-1-carboxylate has a molecular weight of 524.69 g/mol, XLogP of 6.02, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[1-hydroxy-1-[5-[6-[(4-methoxy-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-1,3-thiazol-2-yl]ethyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 90092164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).