2-[2-fluoro-4-[(2S)-pyrrolidin-2-yl]phenyl]-7-methoxy-N-(1-methylpiperidin-4-yl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide;dihydrochloride

C27H32Cl2FN5O2S — CID 170717250

IUPAC2-[2-fluoro-4-[(2S)-pyrrolidin-2-yl]phenyl]-7-methoxy-N-(1-methylpiperidin-4-yl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide;dihydrochloride
SMILESCOc1cc2c(cc1C(=O)NC1CCN(C)CC1)sc1nc(-c3ccc([C@@H]4CCCN4)cc3F)cn12.Cl.Cl
InChIInChI=1S/C27H30FN5O2S.2ClH/c1-32-10-7-17(8-11-32)30-26(34)19-13-25-23(14-24(19)35-2)33-15-22(31-27(33)36-25)18-6-5-16(12-20(18)28)21-4-3-9-29-21;;/h5-6,12-15,17,21,29H,3-4,7-11H2,1-2H3,(H,30,34);2*1H/t21-;;/m0../s1
InChIKeyBAKLVHPPPOLUIA-FGJQBABTSA-N
MW580.56 g/mol
LogP5.46
Rot. Bonds5

About 2-[2-fluoro-4-[(2S)-pyrrolidin-2-yl]phenyl]-7-methoxy-N-(1-methylpiperidin-4-yl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide;dihydrochloride

2-[2-fluoro-4-[(2S)-pyrrolidin-2-yl]phenyl]-7-methoxy-N-(1-methylpiperidin-4-yl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide;dihydrochloride (PubChem CID 170717250) has the molecular formula C27H32Cl2FN5O2S and a molecular weight of 580.56 g/mol. Its IUPAC name is 2-[2-fluoro-4-[(2S)-pyrrolidin-2-yl]phenyl]-7-methoxy-N-(1-methylpiperidin-4-yl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide;dihydrochloride.

Molecular Properties

Compound Name2-[2-fluoro-4-[(2S)-pyrrolidin-2-yl]phenyl]-7-methoxy-N-(1-methylpiperidin-4-yl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide;dihydrochloride
PubChem CID170717250
Molecular FormulaC27H32Cl2FN5O2S
Molecular Weight580.56 g/mol
Exact Mass579.16
IUPAC Name2-[2-fluoro-4-[(2S)-pyrrolidin-2-yl]phenyl]-7-methoxy-N-(1-methylpiperidin-4-yl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide;dihydrochloride
SMILESCOc1cc2c(cc1C(=O)NC1CCN(C)CC1)sc1nc(-c3ccc([C@@H]4CCCN4)cc3F)cn12.Cl.Cl
InChIInChI=1S/C27H30FN5O2S.2ClH/c1-32-10-7-17(8-11-32)30-26(34)19-13-25-23(14-24(19)35-2)33-15-22(31-27(33)36-25)18-6-5-16(12-20(18)28)21-4-3-9-29-21;;/h5-6,12-15,17,21,29H,3-4,7-11H2,1-2H3,(H,30,34);2*1H/t21-;;/m0../s1
InChIKeyBAKLVHPPPOLUIA-FGJQBABTSA-N
XLogP5.46
TPSA70.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.56
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[2-fluoro-4-[(2S)-pyrrolidin-2-yl]phenyl]-7-methoxy-N-(1-methylpiperidin-4-yl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide;dihydrochloride with MolForge

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Related Compounds

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
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-(5-oxopyrrolidin-2-yl)phenyl]-N-[3-(4-fluoropiperidin-1-yl)propyl]-7-methoxyimidazo[2,1-b][1,3]benzothiazole-6-carboxamide
CID 170716999
2-bromo-7-methoxy-N-(1-methylpiperidin-4-yl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide
CID 170717265
2-(2,3-difluoro-4-pyrrolidin-2-ylphenyl)-N-[3-(4-fluoropiperidin-1-yl)propyl]-7-methoxyimidazo[2,1-b][1,3]benzothiazole-6-carboxamide
CID 170716967
N-[2-(2-fluoro-4-pyrrolidin-2-ylphenyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]oxane-4-carboxamide;hydrochloride
CID 170717505
2-(2-fluoro-4-morpholin-3-ylphenyl)-N-(oxan-4-yl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide
CID 170717399
tert-butyl (2S)-2-[3-fluoro-4-[6-[3-(4-fluoropiperidin-1-yl)propylcarbamoyl]-7-methoxyimidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]pyrrolidine-1-carboxylate
CID 170717120
5-(4-fluoropiperidin-1-yl)-1-[2-[2-fluoro-4-[(2S)-piperidin-2-yl]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]pentan-1-one
CID 167618550
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 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
2-(2-fluoro-4-pyrrolidin-2-ylphenyl)-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole-6-carboxylic acid
CID 170717103

Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-4-[(2S)-pyrrolidin-2-yl]phenyl]-7-methoxy-N-(1-methylpiperidin-4-yl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide;dihydrochloride?
The IUPAC name of 2-[2-fluoro-4-[(2S)-pyrrolidin-2-yl]phenyl]-7-methoxy-N-(1-methylpiperidin-4-yl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide;dihydrochloride (CID 170717250) is 2-[2-fluoro-4-[(2S)-pyrrolidin-2-yl]phenyl]-7-methoxy-N-(1-methylpiperidin-4-yl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide;dihydrochloride.
What is the SMILES notation for 2-[2-fluoro-4-[(2S)-pyrrolidin-2-yl]phenyl]-7-methoxy-N-(1-methylpiperidin-4-yl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide;dihydrochloride?
The canonical SMILES for 2-[2-fluoro-4-[(2S)-pyrrolidin-2-yl]phenyl]-7-methoxy-N-(1-methylpiperidin-4-yl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide;dihydrochloride is COc1cc2c(cc1C(=O)NC1CCN(C)CC1)sc1nc(-c3ccc([C@@H]4CCCN4)cc3F)cn12.Cl.Cl.
What is the InChIKey of 2-[2-fluoro-4-[(2S)-pyrrolidin-2-yl]phenyl]-7-methoxy-N-(1-methylpiperidin-4-yl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide;dihydrochloride?
The InChIKey is BAKLVHPPPOLUIA-FGJQBABTSA-N. The full InChI is InChI=1S/C27H30FN5O2S.2ClH/c1-32-10-7-17(8-11-32)30-26(34)19-13-25-23(14-24(19)35-2)33-15-22(31-27(33)36-25)18-6-5-16(12-20(18)28)21-4-3-9-29-21;;/h5-6,12-15,17,21,29H,3-4,7-11H2,1-2H3,(H,30,34);2*1H/t21-;;/m0../s1.
What are the key properties of 2-[2-fluoro-4-[(2S)-pyrrolidin-2-yl]phenyl]-7-methoxy-N-(1-methylpiperidin-4-yl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide;dihydrochloride?
2-[2-fluoro-4-[(2S)-pyrrolidin-2-yl]phenyl]-7-methoxy-N-(1-methylpiperidin-4-yl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide;dihydrochloride has a molecular weight of 580.56 g/mol, XLogP of 5.46, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-4-[(2S)-pyrrolidin-2-yl]phenyl]-7-methoxy-N-(1-methylpiperidin-4-yl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide;dihydrochloride is sourced from PubChem (CID 170717250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).