5-[1-[[6-[(2-tert-butylpyrazol-3-yl)amino]-2-pyridinyl]methyl]-4-(3-chloro-2-fluorophenoxy)cyclohexyl]-3H-1,3,4-oxadiazole-2-thione

C27H30ClFN6O2S — CID 59152156

IUPAC5-[1-[[6-[(2-tert-butylpyrazol-3-yl)amino]-2-pyridinyl]methyl]-4-(3-chloro-2-fluorophenoxy)cyclohexyl]-3H-1,3,4-oxadiazole-2-thione
SMILESCC(C)(C)n1nccc1Nc1cccc(CC2(c3n[nH]c(=S)o3)CCC(Oc3cccc(Cl)c3F)CC2)n1
InChIInChI=1S/C27H30ClFN6O2S/c1-26(2,3)35-22(12-15-30-35)32-21-9-4-6-17(31-21)16-27(24-33-34-25(38)37-24)13-10-18(11-14-27)36-20-8-5-7-19(28)23(20)29/h4-9,12,15,18H,10-11,13-14,16H2,1-3H3,(H,31,32)(H,34,38)
InChIKeyVTMAGHWPEBXJCE-UHFFFAOYSA-N
MW557.10 g/mol
LogP7.12
Rot. Bonds7

About 5-[1-[[6-[(2-tert-butylpyrazol-3-yl)amino]-2-pyridinyl]methyl]-4-(3-chloro-2-fluorophenoxy)cyclohexyl]-3H-1,3,4-oxadiazole-2-thione

5-[1-[[6-[(2-tert-butylpyrazol-3-yl)amino]-2-pyridinyl]methyl]-4-(3-chloro-2-fluorophenoxy)cyclohexyl]-3H-1,3,4-oxadiazole-2-thione (PubChem CID 59152156) has the molecular formula C27H30ClFN6O2S and a molecular weight of 557.10 g/mol. Its IUPAC name is 5-[1-[[6-[(2-tert-butylpyrazol-3-yl)amino]-2-pyridinyl]methyl]-4-(3-chloro-2-fluorophenoxy)cyclohexyl]-3H-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name5-[1-[[6-[(2-tert-butylpyrazol-3-yl)amino]-2-pyridinyl]methyl]-4-(3-chloro-2-fluorophenoxy)cyclohexyl]-3H-1,3,4-oxadiazole-2-thione
PubChem CID59152156
Molecular FormulaC27H30ClFN6O2S
Molecular Weight557.10 g/mol
Exact Mass556.18
IUPAC Name5-[1-[[6-[(2-tert-butylpyrazol-3-yl)amino]-2-pyridinyl]methyl]-4-(3-chloro-2-fluorophenoxy)cyclohexyl]-3H-1,3,4-oxadiazole-2-thione
SMILESCC(C)(C)n1nccc1Nc1cccc(CC2(c3n[nH]c(=S)o3)CCC(Oc3cccc(Cl)c3F)CC2)n1
InChIInChI=1S/C27H30ClFN6O2S/c1-26(2,3)35-22(12-15-30-35)32-21-9-4-6-17(31-21)16-27(24-33-34-25(38)37-24)13-10-18(11-14-27)36-20-8-5-7-19(28)23(20)29/h4-9,12,15,18H,10-11,13-14,16H2,1-3H3,(H,31,32)(H,34,38)
InChIKeyVTMAGHWPEBXJCE-UHFFFAOYSA-N
XLogP7.12
TPSA93.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.10
LogP ≤ 57.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[[6-[(2-tert-butylpyrazol-3-yl)amino]-2-pyridinyl]methyl]-4-(3-chloro-2-fluorophenoxy)cyclohexyl]-3H-1,3,4-oxadiazole-2-thione?
The IUPAC name of 5-[1-[[6-[(2-tert-butylpyrazol-3-yl)amino]-2-pyridinyl]methyl]-4-(3-chloro-2-fluorophenoxy)cyclohexyl]-3H-1,3,4-oxadiazole-2-thione (CID 59152156) is 5-[1-[[6-[(2-tert-butylpyrazol-3-yl)amino]-2-pyridinyl]methyl]-4-(3-chloro-2-fluorophenoxy)cyclohexyl]-3H-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 5-[1-[[6-[(2-tert-butylpyrazol-3-yl)amino]-2-pyridinyl]methyl]-4-(3-chloro-2-fluorophenoxy)cyclohexyl]-3H-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 5-[1-[[6-[(2-tert-butylpyrazol-3-yl)amino]-2-pyridinyl]methyl]-4-(3-chloro-2-fluorophenoxy)cyclohexyl]-3H-1,3,4-oxadiazole-2-thione is CC(C)(C)n1nccc1Nc1cccc(CC2(c3n[nH]c(=S)o3)CCC(Oc3cccc(Cl)c3F)CC2)n1.
What is the InChIKey of 5-[1-[[6-[(2-tert-butylpyrazol-3-yl)amino]-2-pyridinyl]methyl]-4-(3-chloro-2-fluorophenoxy)cyclohexyl]-3H-1,3,4-oxadiazole-2-thione?
The InChIKey is VTMAGHWPEBXJCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClFN6O2S/c1-26(2,3)35-22(12-15-30-35)32-21-9-4-6-17(31-21)16-27(24-33-34-25(38)37-24)13-10-18(11-14-27)36-20-8-5-7-19(28)23(20)29/h4-9,12,15,18H,10-11,13-14,16H2,1-3H3,(H,31,32)(H,34,38).
What are the key properties of 5-[1-[[6-[(2-tert-butylpyrazol-3-yl)amino]-2-pyridinyl]methyl]-4-(3-chloro-2-fluorophenoxy)cyclohexyl]-3H-1,3,4-oxadiazole-2-thione?
5-[1-[[6-[(2-tert-butylpyrazol-3-yl)amino]-2-pyridinyl]methyl]-4-(3-chloro-2-fluorophenoxy)cyclohexyl]-3H-1,3,4-oxadiazole-2-thione has a molecular weight of 557.10 g/mol, XLogP of 7.12, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[[6-[(2-tert-butylpyrazol-3-yl)amino]-2-pyridinyl]methyl]-4-(3-chloro-2-fluorophenoxy)cyclohexyl]-3H-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 59152156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).