tert-butyl 4-[2-(7-fluoro-2-methylindazol-5-yl)thieno[2,3-d][1,3]thiazol-5-yl]-2-methylpiperazine-1-carboxylate

C23H26FN5O2S2 — CID 162433031

IUPACtert-butyl 4-[2-(7-fluoro-2-methylindazol-5-yl)thieno[2,3-d][1,3]thiazol-5-yl]-2-methylpiperazine-1-carboxylate
SMILESCC1CN(c2cc3sc(-c4cc(F)c5nn(C)cc5c4)nc3s2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C23H26FN5O2S2/c1-13-11-28(6-7-29(13)22(30)31-23(2,3)4)18-10-17-21(33-18)25-20(32-17)14-8-15-12-27(5)26-19(15)16(24)9-14/h8-10,12-13H,6-7,11H2,1-5H3
InChIKeyHKQIIUBKCKUGHI-UHFFFAOYSA-N
MW487.63 g/mol
LogP5.50
Rot. Bonds2

About tert-butyl 4-[2-(7-fluoro-2-methylindazol-5-yl)thieno[2,3-d][1,3]thiazol-5-yl]-2-methylpiperazine-1-carboxylate

tert-butyl 4-[2-(7-fluoro-2-methylindazol-5-yl)thieno[2,3-d][1,3]thiazol-5-yl]-2-methylpiperazine-1-carboxylate (PubChem CID 162433031) has the molecular formula C23H26FN5O2S2 and a molecular weight of 487.63 g/mol. Its IUPAC name is tert-butyl 4-[2-(7-fluoro-2-methylindazol-5-yl)thieno[2,3-d][1,3]thiazol-5-yl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(7-fluoro-2-methylindazol-5-yl)thieno[2,3-d][1,3]thiazol-5-yl]-2-methylpiperazine-1-carboxylate
PubChem CID162433031
Molecular FormulaC23H26FN5O2S2
Molecular Weight487.63 g/mol
Exact Mass487.15
IUPAC Nametert-butyl 4-[2-(7-fluoro-2-methylindazol-5-yl)thieno[2,3-d][1,3]thiazol-5-yl]-2-methylpiperazine-1-carboxylate
SMILESCC1CN(c2cc3sc(-c4cc(F)c5nn(C)cc5c4)nc3s2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C23H26FN5O2S2/c1-13-11-28(6-7-29(13)22(30)31-23(2,3)4)18-10-17-21(33-18)25-20(32-17)14-8-15-12-27(5)26-19(15)16(24)9-14/h8-10,12-13H,6-7,11H2,1-5H3
InChIKeyHKQIIUBKCKUGHI-UHFFFAOYSA-N
XLogP5.50
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.63
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl N-ethyl-N-[1-[2-(7-fluoro-2-methylindazol-5-yl)thieno[2,3-d][1,3]thiazol-5-yl]piperidin-4-yl]carbamate
CID 162433196
tert-butyl 1-[2-(7-fluoro-2-methylindazol-5-yl)thieno[2,3-d][1,3]thiazol-5-yl]-1,7-diazaspiro[3.4]octane-7-carboxylate
CID 162433144
tert-butyl (2S)-4-[7-(7-fluoro-2-methylindazol-5-yl)-1,8-naphthyridin-3-yl]-2-methylpiperazine-1-carboxylate
CID 168978822
tert-butyl (2S)-4-[4-ethoxy-5-[(7-fluoro-2-methylindazol-5-yl)carbamoyl]pyrimidin-2-yl]-2-methylpiperazine-1-carboxylate
CID 172551724
tert-butyl 4-(5-carbamoyl-4-fluorothiophen-2-yl)-2-methylpiperazine-1-carboxylate
CID 161065058
tert-butyl (2S)-4-(3,5-difluorophenyl)-2-methylpiperazine-1-carboxylate
CID 134498190
tert-butyl (2S)-4-(5-fluoro-2-pyridinyl)-2-methylpiperazine-1-carboxylate
CID 134500389
tert-butyl (2S,6S)-4-[5-cyclopropyl-7-(7-fluoro-2-methylindazol-5-yl)-1,8-naphthyridin-3-yl]-2,6-dimethylpiperazine-1-carboxylate
CID 168978963
tert-butyl 4-[6-(4-fluorophenyl)-5-methylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-2-methylpiperazine-1-carboxylate
CID 90968648
tert-butyl (3R)-3-[[2-(7-fluoro-2-methylindazol-5-yl)thieno[2,3-d]pyrimidin-6-yl]methyl]pyrrolidine-1-carboxylate
CID 177038429
tert-butyl 4-[2-(4-fluoro-2-methyl-1,3-benzothiazol-6-yl)thieno[2,3-d][1,3]thiazol-5-yl]piperidine-1-carboxylate
CID 162433314
tert-butyl (3R)-3-[[7-(7-fluoro-2-methylindazol-5-yl)-1,8-naphthyridin-3-yl]-methylamino]pyrrolidine-1-carboxylate
CID 168978617

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(7-fluoro-2-methylindazol-5-yl)thieno[2,3-d][1,3]thiazol-5-yl]-2-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(7-fluoro-2-methylindazol-5-yl)thieno[2,3-d][1,3]thiazol-5-yl]-2-methylpiperazine-1-carboxylate (CID 162433031) is tert-butyl 4-[2-(7-fluoro-2-methylindazol-5-yl)thieno[2,3-d][1,3]thiazol-5-yl]-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(7-fluoro-2-methylindazol-5-yl)thieno[2,3-d][1,3]thiazol-5-yl]-2-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(7-fluoro-2-methylindazol-5-yl)thieno[2,3-d][1,3]thiazol-5-yl]-2-methylpiperazine-1-carboxylate is CC1CN(c2cc3sc(-c4cc(F)c5nn(C)cc5c4)nc3s2)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-[2-(7-fluoro-2-methylindazol-5-yl)thieno[2,3-d][1,3]thiazol-5-yl]-2-methylpiperazine-1-carboxylate?
The InChIKey is HKQIIUBKCKUGHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN5O2S2/c1-13-11-28(6-7-29(13)22(30)31-23(2,3)4)18-10-17-21(33-18)25-20(32-17)14-8-15-12-27(5)26-19(15)16(24)9-14/h8-10,12-13H,6-7,11H2,1-5H3.
What are the key properties of tert-butyl 4-[2-(7-fluoro-2-methylindazol-5-yl)thieno[2,3-d][1,3]thiazol-5-yl]-2-methylpiperazine-1-carboxylate?
tert-butyl 4-[2-(7-fluoro-2-methylindazol-5-yl)thieno[2,3-d][1,3]thiazol-5-yl]-2-methylpiperazine-1-carboxylate has a molecular weight of 487.63 g/mol, XLogP of 5.50, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(7-fluoro-2-methylindazol-5-yl)thieno[2,3-d][1,3]thiazol-5-yl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 162433031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).