tert-butyl 4-[4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]phenyl]piperazine-1-carboxylate

C25H27F2N5O3S — CID 18521886

IUPACtert-butyl 4-[4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(Nc3nc(N)c(C(=O)c4c(F)cccc4F)s3)cc2)CC1
InChIInChI=1S/C25H27F2N5O3S/c1-25(2,3)35-24(34)32-13-11-31(12-14-32)16-9-7-15(8-10-16)29-23-30-22(28)21(36-23)20(33)19-17(26)5-4-6-18(19)27/h4-10H,11-14,28H2,1-3H3,(H,29,30)
InChIKeyLSCMLXOVDHNIDO-UHFFFAOYSA-N
MW515.59 g/mol
LogP5.04
Rot. Bonds5

About tert-butyl 4-[4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]phenyl]piperazine-1-carboxylate

tert-butyl 4-[4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]phenyl]piperazine-1-carboxylate (PubChem CID 18521886) has the molecular formula C25H27F2N5O3S and a molecular weight of 515.59 g/mol. Its IUPAC name is tert-butyl 4-[4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]phenyl]piperazine-1-carboxylate
PubChem CID18521886
Molecular FormulaC25H27F2N5O3S
Molecular Weight515.59 g/mol
Exact Mass515.18
IUPAC Nametert-butyl 4-[4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(Nc3nc(N)c(C(=O)c4c(F)cccc4F)s3)cc2)CC1
InChIInChI=1S/C25H27F2N5O3S/c1-25(2,3)35-24(34)32-13-11-31(12-14-32)16-9-7-15(8-10-16)29-23-30-22(28)21(36-23)20(33)19-17(26)5-4-6-18(19)27/h4-10H,11-14,28H2,1-3H3,(H,29,30)
InChIKeyLSCMLXOVDHNIDO-UHFFFAOYSA-N
XLogP5.04
TPSA100.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.59
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]phenyl]piperazine-1-carboxylate (CID 18521886) is tert-butyl 4-[4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]phenyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(Nc3nc(N)c(C(=O)c4c(F)cccc4F)s3)cc2)CC1.
What is the InChIKey of tert-butyl 4-[4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]phenyl]piperazine-1-carboxylate?
The InChIKey is LSCMLXOVDHNIDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F2N5O3S/c1-25(2,3)35-24(34)32-13-11-31(12-14-32)16-9-7-15(8-10-16)29-23-30-22(28)21(36-23)20(33)19-17(26)5-4-6-18(19)27/h4-10H,11-14,28H2,1-3H3,(H,29,30).
What are the key properties of tert-butyl 4-[4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]phenyl]piperazine-1-carboxylate?
tert-butyl 4-[4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]phenyl]piperazine-1-carboxylate has a molecular weight of 515.59 g/mol, XLogP of 5.04, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 18521886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).