tert-butyl 4-[3-fluoro-4-[6-[(1-methylpiperidin-4-yl)carbamoyl]imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]piperazine-1-carboxylate

C31H37FN6O3S — CID 170717370

IUPACtert-butyl 4-[3-fluoro-4-[6-[(1-methylpiperidin-4-yl)carbamoyl]imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]piperazine-1-carboxylate
SMILESCN1CCC(NC(=O)c2ccc3c(c2)sc2nc(-c4ccc(N5CCN(C(=O)OC(C)(C)C)CC5)cc4F)cn23)CC1
InChIInChI=1S/C31H37FN6O3S/c1-31(2,3)41-30(40)37-15-13-36(14-16-37)22-6-7-23(24(32)18-22)25-19-38-26-8-5-20(17-27(26)42-29(38)34-25)28(39)33-21-9-11-35(4)12-10-21/h5-8,17-19,21H,9-16H2,1-4H3,(H,33,39)
InChIKeyQEBWOLJYXBJPMQ-UHFFFAOYSA-N
MW592.74 g/mol
LogP5.24
Rot. Bonds4

About tert-butyl 4-[3-fluoro-4-[6-[(1-methylpiperidin-4-yl)carbamoyl]imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]piperazine-1-carboxylate

tert-butyl 4-[3-fluoro-4-[6-[(1-methylpiperidin-4-yl)carbamoyl]imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]piperazine-1-carboxylate (PubChem CID 170717370) has the molecular formula C31H37FN6O3S and a molecular weight of 592.74 g/mol. Its IUPAC name is tert-butyl 4-[3-fluoro-4-[6-[(1-methylpiperidin-4-yl)carbamoyl]imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-fluoro-4-[6-[(1-methylpiperidin-4-yl)carbamoyl]imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]piperazine-1-carboxylate
PubChem CID170717370
Molecular FormulaC31H37FN6O3S
Molecular Weight592.74 g/mol
Exact Mass592.26
IUPAC Nametert-butyl 4-[3-fluoro-4-[6-[(1-methylpiperidin-4-yl)carbamoyl]imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]piperazine-1-carboxylate
SMILESCN1CCC(NC(=O)c2ccc3c(c2)sc2nc(-c4ccc(N5CCN(C(=O)OC(C)(C)C)CC5)cc4F)cn23)CC1
InChIInChI=1S/C31H37FN6O3S/c1-31(2,3)41-30(40)37-15-13-36(14-16-37)22-6-7-23(24(32)18-22)25-19-38-26-8-5-20(17-27(26)42-29(38)34-25)28(39)33-21-9-11-35(4)12-10-21/h5-8,17-19,21H,9-16H2,1-4H3,(H,33,39)
InChIKeyQEBWOLJYXBJPMQ-UHFFFAOYSA-N
XLogP5.24
TPSA82.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.74
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl 2-[4-(6-carbamoylimidazo[2,1-b][1,3]benzothiazol-2-yl)-3-fluorophenyl]pyrrolidine-1-carboxylate
CID 170717641
2-[2-fluoro-4-(1-methylpiperazin-2-yl)phenyl]-N-(oxan-4-yl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide
CID 170717440
tert-butyl 2-[3-fluoro-4-[7-methoxy-6-[[(3S)-1-methylpiperidin-3-yl]carbamoyl]imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]pyrrolidine-1-carboxylate
CID 170717037
2-(2-fluoro-4-morpholin-3-ylphenyl)-N-(oxan-4-yl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide
CID 170717399
tert-butyl (2R)-2-[3-fluoro-4-[6-[5-(4-fluoropiperidin-1-yl)pentanoyl]imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]pyrrolidine-1-carboxylate
CID 167565834
2-[2-fluoro-4-(methylcarbamoyl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide
CID 175929069
2-(2-fluoro-4-pyrrolidin-3-ylphenyl)-7-methoxy-N-(1-methylpiperidin-4-yl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide
CID 170716959
2-[4-(methylcarbamoyl)phenyl]-N-(1-propylpiperidin-4-yl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide
CID 164571980
2-(4-acetylphenyl)-N-[(3S)-1-methylpiperidin-3-yl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide
CID 170717518
tert-butyl 2-[3-fluoro-4-[6-(oxane-4-carbonylamino)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]pyrrolidine-1-carboxylate
CID 170717116
tert-butyl 4-[(3-fluorobenzoyl)amino]piperidine-1-carboxylate
CID 53255515
tert-butyl N-cyclopropyl-N-[[4-[6-[5-(diethylamino)pentanoyl]imidazo[2,1-b][1,3]benzothiazol-2-yl]-3-fluorophenyl]methyl]carbamate
CID 167654098

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-fluoro-4-[6-[(1-methylpiperidin-4-yl)carbamoyl]imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-fluoro-4-[6-[(1-methylpiperidin-4-yl)carbamoyl]imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]piperazine-1-carboxylate (CID 170717370) is tert-butyl 4-[3-fluoro-4-[6-[(1-methylpiperidin-4-yl)carbamoyl]imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-fluoro-4-[6-[(1-methylpiperidin-4-yl)carbamoyl]imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-fluoro-4-[6-[(1-methylpiperidin-4-yl)carbamoyl]imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]piperazine-1-carboxylate is CN1CCC(NC(=O)c2ccc3c(c2)sc2nc(-c4ccc(N5CCN(C(=O)OC(C)(C)C)CC5)cc4F)cn23)CC1.
What is the InChIKey of tert-butyl 4-[3-fluoro-4-[6-[(1-methylpiperidin-4-yl)carbamoyl]imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]piperazine-1-carboxylate?
The InChIKey is QEBWOLJYXBJPMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37FN6O3S/c1-31(2,3)41-30(40)37-15-13-36(14-16-37)22-6-7-23(24(32)18-22)25-19-38-26-8-5-20(17-27(26)42-29(38)34-25)28(39)33-21-9-11-35(4)12-10-21/h5-8,17-19,21H,9-16H2,1-4H3,(H,33,39).
What are the key properties of tert-butyl 4-[3-fluoro-4-[6-[(1-methylpiperidin-4-yl)carbamoyl]imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]piperazine-1-carboxylate?
tert-butyl 4-[3-fluoro-4-[6-[(1-methylpiperidin-4-yl)carbamoyl]imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]piperazine-1-carboxylate has a molecular weight of 592.74 g/mol, XLogP of 5.24, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-fluoro-4-[6-[(1-methylpiperidin-4-yl)carbamoyl]imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 170717370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).