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

C25H28FN5O3S — CID 10117654

IUPACtert-butyl 4-[4-[[4-amino-5-(3-fluorobenzoyl)-1,3-thiazol-2-yl]amino]phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(Nc3nc(N)c(C(=O)c4cccc(F)c4)s3)cc2)CC1
InChIInChI=1S/C25H28FN5O3S/c1-25(2,3)34-24(33)31-13-11-30(12-14-31)19-9-7-18(8-10-19)28-23-29-22(27)21(35-23)20(32)16-5-4-6-17(26)15-16/h4-10,15H,11-14,27H2,1-3H3,(H,28,29)
InChIKeyPOGQGLUKHQTLBV-UHFFFAOYSA-N
MW497.60 g/mol
LogP4.90
Rot. Bonds5

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

tert-butyl 4-[4-[[4-amino-5-(3-fluorobenzoyl)-1,3-thiazol-2-yl]amino]phenyl]piperazine-1-carboxylate (PubChem CID 10117654) has the molecular formula C25H28FN5O3S and a molecular weight of 497.60 g/mol. Its IUPAC name is tert-butyl 4-[4-[[4-amino-5-(3-fluorobenzoyl)-1,3-thiazol-2-yl]amino]phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[[4-amino-5-(3-fluorobenzoyl)-1,3-thiazol-2-yl]amino]phenyl]piperazine-1-carboxylate
PubChem CID10117654
Molecular FormulaC25H28FN5O3S
Molecular Weight497.60 g/mol
Exact Mass497.19
IUPAC Nametert-butyl 4-[4-[[4-amino-5-(3-fluorobenzoyl)-1,3-thiazol-2-yl]amino]phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(Nc3nc(N)c(C(=O)c4cccc(F)c4)s3)cc2)CC1
InChIInChI=1S/C25H28FN5O3S/c1-25(2,3)34-24(33)31-13-11-30(12-14-31)19-9-7-18(8-10-19)28-23-29-22(27)21(35-23)20(32)16-5-4-6-17(26)15-16/h4-10,15H,11-14,27H2,1-3H3,(H,28,29)
InChIKeyPOGQGLUKHQTLBV-UHFFFAOYSA-N
XLogP4.90
TPSA100.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.60
LogP ≤ 54.90
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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Related Compounds

[4-Amino-2-(Phenylamino)-1,3-Thiazol-5-Yl](Phenyl)methanone
CID 936046
{4-Amino-2-[(3-fluorophenyl)amino]-1,3-thiazol-5-yl}(phenyl)methanone
CID 1504410
[4-Amino-2-(2-fluoroanilino)-1,3-thiazol-5-yl]-phenylmethanone
CID 931219
(4-Amino-2-((4-(4-methylpiperazin-1-yl)phenyl)amino)thiazol-5-yl)(2,6-difluorophenyl)methanone
CID 9867295
[4-Amino-2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-[2-fluoro-6-(trifluoromethyl)phenyl]methanone
CID 18521917
[4-Amino-2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(2,6-dichlorophenyl)methanone
CID 18521941
[4-Amino-2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-phenylmethanone
CID 142730834
N-(5-acetyl-4-phenyl-1,3-thiazol-2-yl)-1-(4-fluorobenzoyl)piperidine-4-carboxamide
CID 24981645
(4-Amino-2-(3-aminophenylamino)thiazol-5-yl)(3-fluorophenyl)methanone
CID 54580318
(4-Amino-2-(3-(methylamino)phenylamino)thiazol-5-yl)(3-fluorophenyl)methanone
CID 54584282
(4-Amino-2-(4-(dimethylamino)phenylamino)thiazol-5-yl)(3-fluorophenyl)methanone
CID 54585239
2-[3-[(4-Fluorobenzoyl)amino]phenyl]-4-(4-morpholin-4-ylanilino)-1,3-thiazole-5-carboxamide
CID 155521972

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[4-amino-5-(3-fluorobenzoyl)-1,3-thiazol-2-yl]amino]phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[[4-amino-5-(3-fluorobenzoyl)-1,3-thiazol-2-yl]amino]phenyl]piperazine-1-carboxylate (CID 10117654) is tert-butyl 4-[4-[[4-amino-5-(3-fluorobenzoyl)-1,3-thiazol-2-yl]amino]phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[[4-amino-5-(3-fluorobenzoyl)-1,3-thiazol-2-yl]amino]phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[[4-amino-5-(3-fluorobenzoyl)-1,3-thiazol-2-yl]amino]phenyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(Nc3nc(N)c(C(=O)c4cccc(F)c4)s3)cc2)CC1.
What is the InChIKey of tert-butyl 4-[4-[[4-amino-5-(3-fluorobenzoyl)-1,3-thiazol-2-yl]amino]phenyl]piperazine-1-carboxylate?
The InChIKey is POGQGLUKHQTLBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN5O3S/c1-25(2,3)34-24(33)31-13-11-30(12-14-31)19-9-7-18(8-10-19)28-23-29-22(27)21(35-23)20(32)16-5-4-6-17(26)15-16/h4-10,15H,11-14,27H2,1-3H3,(H,28,29).
What are the key properties of tert-butyl 4-[4-[[4-amino-5-(3-fluorobenzoyl)-1,3-thiazol-2-yl]amino]phenyl]piperazine-1-carboxylate?
tert-butyl 4-[4-[[4-amino-5-(3-fluorobenzoyl)-1,3-thiazol-2-yl]amino]phenyl]piperazine-1-carboxylate has a molecular weight of 497.60 g/mol, XLogP of 4.90, 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-(3-fluorobenzoyl)-1,3-thiazol-2-yl]amino]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 10117654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).