tert-butyl 3-[3-[(2-amino-1,3-thiazol-5-yl)sulfanyl]-2-fluoro-6-methoxy-4-methylbenzoyl]piperazine-1-carboxylate

C21H27FN4O4S2 — CID 164522535

IUPACtert-butyl 3-[3-[(2-amino-1,3-thiazol-5-yl)sulfanyl]-2-fluoro-6-methoxy-4-methylbenzoyl]piperazine-1-carboxylate
SMILESCOc1cc(C)c(Sc2cnc(N)s2)c(F)c1C(=O)C1CN(C(=O)OC(C)(C)C)CCN1
InChIInChI=1S/C21H27FN4O4S2/c1-11-8-13(29-5)15(16(22)18(11)31-14-9-25-19(23)32-14)17(27)12-10-26(7-6-24-12)20(28)30-21(2,3)4/h8-9,12,24H,6-7,10H2,1-5H3,(H2,23,25)
InChIKeyNZVFEFQDLOVAOS-UHFFFAOYSA-N
MW482.60 g/mol
LogP3.72
Rot. Bonds5

About tert-butyl 3-[3-[(2-amino-1,3-thiazol-5-yl)sulfanyl]-2-fluoro-6-methoxy-4-methylbenzoyl]piperazine-1-carboxylate

tert-butyl 3-[3-[(2-amino-1,3-thiazol-5-yl)sulfanyl]-2-fluoro-6-methoxy-4-methylbenzoyl]piperazine-1-carboxylate (PubChem CID 164522535) has the molecular formula C21H27FN4O4S2 and a molecular weight of 482.60 g/mol. Its IUPAC name is tert-butyl 3-[3-[(2-amino-1,3-thiazol-5-yl)sulfanyl]-2-fluoro-6-methoxy-4-methylbenzoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[3-[(2-amino-1,3-thiazol-5-yl)sulfanyl]-2-fluoro-6-methoxy-4-methylbenzoyl]piperazine-1-carboxylate
PubChem CID164522535
Molecular FormulaC21H27FN4O4S2
Molecular Weight482.60 g/mol
Exact Mass482.15
IUPAC Nametert-butyl 3-[3-[(2-amino-1,3-thiazol-5-yl)sulfanyl]-2-fluoro-6-methoxy-4-methylbenzoyl]piperazine-1-carboxylate
SMILESCOc1cc(C)c(Sc2cnc(N)s2)c(F)c1C(=O)C1CN(C(=O)OC(C)(C)C)CCN1
InChIInChI=1S/C21H27FN4O4S2/c1-11-8-13(29-5)15(16(22)18(11)31-14-9-25-19(23)32-14)17(27)12-10-26(7-6-24-12)20(28)30-21(2,3)4/h8-9,12,24H,6-7,10H2,1-5H3,(H2,23,25)
InChIKeyNZVFEFQDLOVAOS-UHFFFAOYSA-N
XLogP3.72
TPSA106.78 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.60
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze tert-butyl 3-[3-[(2-amino-1,3-thiazol-5-yl)sulfanyl]-2-fluoro-6-methoxy-4-methylbenzoyl]piperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 3-(5-fluoro-2-methoxyphenyl)piperazine-1-carboxylate
CID 82308835
tert-butyl 3-(3,4,5-trifluorophenyl)piperazine-1-carboxylate
CID 91666765
5-[(2-amino-1,3-thiazol-5-yl)sulfanyl]-2-methoxy-4-methylbenzoic acid;tert-butyl 4-[5-[(2-amino-1,3-thiazol-5-yl)sulfanyl]-2-methoxy-4-methylbenzoyl]piperazine-1-carboxylate;tert-butyl 4-[5-[[2-(cyclopropanecarbonylamino)-1,3-thiazol-5-yl]sulfanyl]-2-methoxy-4-methylbenzoyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;cyclopropanecarbonyl chloride;deuterioethane;(E)-4-(dimethylamino)but-2-enoic acid;N-[5-[5-[4-[(E)-4-(dimethylamino)but-2-enoyl]piperazine-1-carbonyl]-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]cyclopropanecarboxamide;methane;N-[5-[4-methoxy-2-methyl-5-[4-(2,2,2-trifluoroacetyl)piperazine-1-carbonyl]phenyl]sulfanyl-1,3-thiazol-2-yl]cyclopropanecarboxamide;2,2,2-trifluoroacetaldehyde
CID 159553768
tert-butyl (3R)-3-[(5-fluoro-6-methoxy-8-methylisoquinolin-1-yl)amino]piperidine-1-carboxylate
CID 172533258
tert-butyl 3-[2-(4-fluorophenyl)ethylcarbamoyl]piperazine-1-carboxylate
CID 167356878
tert-butyl 7-(2-amino-1,3-thiazol-5-yl)-9-oxa-3-azabicyclo[3.3.1]nonane-3-carboxylate
CID 170648004
tert-butyl 3-methylpiperazine-1-carboxylate;hydrochloride
CID 24820292
tert-butyl 3-[1-(4-fluorophenyl)ethyl]piperazine-1-carboxylate
CID 150651701
tert-butyl 4-(2-amino-1,3-thiazol-5-yl)-2,6-dimethylpiperazine-1-carboxylate
CID 170553810
tert-butyl (3S)-3-(4-fluorophenyl)piperazine-1-carboxylate
CID 68747024
tert-butyl 3-tert-butylpiperazine-1-carboxylate;hydrochloride
CID 57355298
tert-butyl 4-(4-amino-5-methylpyridine-2-carbonyl)piperazine-1-carboxylate
CID 170992060

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-[(2-amino-1,3-thiazol-5-yl)sulfanyl]-2-fluoro-6-methoxy-4-methylbenzoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 3-[3-[(2-amino-1,3-thiazol-5-yl)sulfanyl]-2-fluoro-6-methoxy-4-methylbenzoyl]piperazine-1-carboxylate (CID 164522535) is tert-butyl 3-[3-[(2-amino-1,3-thiazol-5-yl)sulfanyl]-2-fluoro-6-methoxy-4-methylbenzoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[3-[(2-amino-1,3-thiazol-5-yl)sulfanyl]-2-fluoro-6-methoxy-4-methylbenzoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[3-[(2-amino-1,3-thiazol-5-yl)sulfanyl]-2-fluoro-6-methoxy-4-methylbenzoyl]piperazine-1-carboxylate is COc1cc(C)c(Sc2cnc(N)s2)c(F)c1C(=O)C1CN(C(=O)OC(C)(C)C)CCN1.
What is the InChIKey of tert-butyl 3-[3-[(2-amino-1,3-thiazol-5-yl)sulfanyl]-2-fluoro-6-methoxy-4-methylbenzoyl]piperazine-1-carboxylate?
The InChIKey is NZVFEFQDLOVAOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN4O4S2/c1-11-8-13(29-5)15(16(22)18(11)31-14-9-25-19(23)32-14)17(27)12-10-26(7-6-24-12)20(28)30-21(2,3)4/h8-9,12,24H,6-7,10H2,1-5H3,(H2,23,25).
What are the key properties of tert-butyl 3-[3-[(2-amino-1,3-thiazol-5-yl)sulfanyl]-2-fluoro-6-methoxy-4-methylbenzoyl]piperazine-1-carboxylate?
tert-butyl 3-[3-[(2-amino-1,3-thiazol-5-yl)sulfanyl]-2-fluoro-6-methoxy-4-methylbenzoyl]piperazine-1-carboxylate has a molecular weight of 482.60 g/mol, XLogP of 3.72, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-[(2-amino-1,3-thiazol-5-yl)sulfanyl]-2-fluoro-6-methoxy-4-methylbenzoyl]piperazine-1-carboxylate is sourced from PubChem (CID 164522535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).