tert-butyl N-[4-[[5-(4-azidocyclohexyl)-1-methylpyrazol-4-yl]carbamoyl]-2-(2,6-difluorophenyl)-1,3-thiazol-5-yl]carbamate

C25H28F2N8O3S — CID 86658428

IUPACtert-butyl N-[4-[[5-(4-azidocyclohexyl)-1-methylpyrazol-4-yl]carbamoyl]-2-(2,6-difluorophenyl)-1,3-thiazol-5-yl]carbamate
SMILESCn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2NC(=O)OC(C)(C)C)c1C1CCC(N=[N+]=[N-])CC1
InChIInChI=1S/C25H28F2N8O3S/c1-25(2,3)38-24(37)32-23-19(31-22(39-23)18-15(26)6-5-7-16(18)27)21(36)30-17-12-29-35(4)20(17)13-8-10-14(11-9-13)33-34-28/h5-7,12-14H,8-11H2,1-4H3,(H,30,36)(H,32,37)
InChIKeyXBOOIDNHIFLUBT-UHFFFAOYSA-N
MW558.62 g/mol
LogP6.76
Rot. Bonds6

About tert-butyl N-[4-[[5-(4-azidocyclohexyl)-1-methylpyrazol-4-yl]carbamoyl]-2-(2,6-difluorophenyl)-1,3-thiazol-5-yl]carbamate

tert-butyl N-[4-[[5-(4-azidocyclohexyl)-1-methylpyrazol-4-yl]carbamoyl]-2-(2,6-difluorophenyl)-1,3-thiazol-5-yl]carbamate (PubChem CID 86658428) has the molecular formula C25H28F2N8O3S and a molecular weight of 558.62 g/mol. Its IUPAC name is tert-butyl N-[4-[[5-(4-azidocyclohexyl)-1-methylpyrazol-4-yl]carbamoyl]-2-(2,6-difluorophenyl)-1,3-thiazol-5-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[5-(4-azidocyclohexyl)-1-methylpyrazol-4-yl]carbamoyl]-2-(2,6-difluorophenyl)-1,3-thiazol-5-yl]carbamate
PubChem CID86658428
Molecular FormulaC25H28F2N8O3S
Molecular Weight558.62 g/mol
Exact Mass558.20
IUPAC Nametert-butyl N-[4-[[5-(4-azidocyclohexyl)-1-methylpyrazol-4-yl]carbamoyl]-2-(2,6-difluorophenyl)-1,3-thiazol-5-yl]carbamate
SMILESCn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2NC(=O)OC(C)(C)C)c1C1CCC(N=[N+]=[N-])CC1
InChIInChI=1S/C25H28F2N8O3S/c1-25(2,3)38-24(37)32-23-19(31-22(39-23)18-15(26)6-5-7-16(18)27)21(36)30-17-12-29-35(4)20(17)13-8-10-14(11-9-13)33-34-28/h5-7,12-14H,8-11H2,1-4H3,(H,30,36)(H,32,37)
InChIKeyXBOOIDNHIFLUBT-UHFFFAOYSA-N
XLogP6.76
TPSA146.90 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.62
LogP ≤ 56.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[5-(4-azidocyclohexyl)-1-methylpyrazol-4-yl]carbamoyl]-2-(2,6-difluorophenyl)-1,3-thiazol-5-yl]carbamate?
The IUPAC name of tert-butyl N-[4-[[5-(4-azidocyclohexyl)-1-methylpyrazol-4-yl]carbamoyl]-2-(2,6-difluorophenyl)-1,3-thiazol-5-yl]carbamate (CID 86658428) is tert-butyl N-[4-[[5-(4-azidocyclohexyl)-1-methylpyrazol-4-yl]carbamoyl]-2-(2,6-difluorophenyl)-1,3-thiazol-5-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[5-(4-azidocyclohexyl)-1-methylpyrazol-4-yl]carbamoyl]-2-(2,6-difluorophenyl)-1,3-thiazol-5-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[5-(4-azidocyclohexyl)-1-methylpyrazol-4-yl]carbamoyl]-2-(2,6-difluorophenyl)-1,3-thiazol-5-yl]carbamate is Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2NC(=O)OC(C)(C)C)c1C1CCC(N=[N+]=[N-])CC1.
What is the InChIKey of tert-butyl N-[4-[[5-(4-azidocyclohexyl)-1-methylpyrazol-4-yl]carbamoyl]-2-(2,6-difluorophenyl)-1,3-thiazol-5-yl]carbamate?
The InChIKey is XBOOIDNHIFLUBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F2N8O3S/c1-25(2,3)38-24(37)32-23-19(31-22(39-23)18-15(26)6-5-7-16(18)27)21(36)30-17-12-29-35(4)20(17)13-8-10-14(11-9-13)33-34-28/h5-7,12-14H,8-11H2,1-4H3,(H,30,36)(H,32,37).
What are the key properties of tert-butyl N-[4-[[5-(4-azidocyclohexyl)-1-methylpyrazol-4-yl]carbamoyl]-2-(2,6-difluorophenyl)-1,3-thiazol-5-yl]carbamate?
tert-butyl N-[4-[[5-(4-azidocyclohexyl)-1-methylpyrazol-4-yl]carbamoyl]-2-(2,6-difluorophenyl)-1,3-thiazol-5-yl]carbamate has a molecular weight of 558.62 g/mol, XLogP of 6.76, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[5-(4-azidocyclohexyl)-1-methylpyrazol-4-yl]carbamoyl]-2-(2,6-difluorophenyl)-1,3-thiazol-5-yl]carbamate is sourced from PubChem (CID 86658428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).