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

C27H30FN5O2S — CID 170716959

IUPAC2-(2-fluoro-4-pyrrolidin-3-ylphenyl)-7-methoxy-N-(1-methylpiperidin-4-yl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide
SMILESCOc1cc2c(cc1C(=O)NC1CCN(C)CC1)sc1nc(-c3ccc(C4CCNC4)cc3F)cn12
InChIInChI=1S/C27H30FN5O2S/c1-32-9-6-18(7-10-32)30-26(34)20-12-25-23(13-24(20)35-2)33-15-22(31-27(33)36-25)19-4-3-16(11-21(19)28)17-5-8-29-14-17/h3-4,11-13,15,17-18,29H,5-10,14H2,1-2H3,(H,30,34)
InChIKeyOSROPVYJEANCIW-UHFFFAOYSA-N
MW507.64 g/mol
LogP4.26
Rot. Bonds5

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

2-(2-fluoro-4-pyrrolidin-3-ylphenyl)-7-methoxy-N-(1-methylpiperidin-4-yl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide (PubChem CID 170716959) has the molecular formula C27H30FN5O2S and a molecular weight of 507.64 g/mol. Its IUPAC name is 2-(2-fluoro-4-pyrrolidin-3-ylphenyl)-7-methoxy-N-(1-methylpiperidin-4-yl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide.

Molecular Properties

Compound Name2-(2-fluoro-4-pyrrolidin-3-ylphenyl)-7-methoxy-N-(1-methylpiperidin-4-yl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide
PubChem CID170716959
Molecular FormulaC27H30FN5O2S
Molecular Weight507.64 g/mol
Exact Mass507.21
IUPAC Name2-(2-fluoro-4-pyrrolidin-3-ylphenyl)-7-methoxy-N-(1-methylpiperidin-4-yl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide
SMILESCOc1cc2c(cc1C(=O)NC1CCN(C)CC1)sc1nc(-c3ccc(C4CCNC4)cc3F)cn12
InChIInChI=1S/C27H30FN5O2S/c1-32-9-6-18(7-10-32)30-26(34)20-12-25-23(13-24(20)35-2)33-15-22(31-27(33)36-25)19-4-3-16(11-21(19)28)17-5-8-29-14-17/h3-4,11-13,15,17-18,29H,5-10,14H2,1-2H3,(H,30,34)
InChIKeyOSROPVYJEANCIW-UHFFFAOYSA-N
XLogP4.26
TPSA70.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.64
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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
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-bromo-7-methoxy-N-(1-methylpiperidin-4-yl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide
CID 170717265
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-[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 (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
2-(2-fluoro-4-piperidin-3-ylphenyl)-N-[3-(4-fluoropiperidin-1-yl)propyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide;dihydrochloride
CID 170717371
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
tert-butyl 2-[3-fluoro-4-(6-formyl-7-methoxyimidazo[2,1-b][1,3]benzothiazol-2-yl)phenyl]pyrrolidine-1-carboxylate;methanamine
CID 170717075
2-(2-fluoro-4-morpholin-3-ylphenyl)-N-(oxan-4-yl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide
CID 170717399
2,4,5-trimethoxy-N-piperidin-3-ylbenzamide;hydrochloride
CID 119426612
2-[2-fluoro-4-[(2R)-5-oxopyrrolidin-2-yl]phenyl]-N-[3-(4-fluoropiperidin-1-yl)propyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide;molecular hydrogen
CID 170717575

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoro-4-pyrrolidin-3-ylphenyl)-7-methoxy-N-(1-methylpiperidin-4-yl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide?
The IUPAC name of 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) is 2-(2-fluoro-4-pyrrolidin-3-ylphenyl)-7-methoxy-N-(1-methylpiperidin-4-yl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide.
What is the SMILES notation for 2-(2-fluoro-4-pyrrolidin-3-ylphenyl)-7-methoxy-N-(1-methylpiperidin-4-yl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide?
The canonical SMILES for 2-(2-fluoro-4-pyrrolidin-3-ylphenyl)-7-methoxy-N-(1-methylpiperidin-4-yl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide is COc1cc2c(cc1C(=O)NC1CCN(C)CC1)sc1nc(-c3ccc(C4CCNC4)cc3F)cn12.
What is the InChIKey of 2-(2-fluoro-4-pyrrolidin-3-ylphenyl)-7-methoxy-N-(1-methylpiperidin-4-yl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide?
The InChIKey is OSROPVYJEANCIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN5O2S/c1-32-9-6-18(7-10-32)30-26(34)20-12-25-23(13-24(20)35-2)33-15-22(31-27(33)36-25)19-4-3-16(11-21(19)28)17-5-8-29-14-17/h3-4,11-13,15,17-18,29H,5-10,14H2,1-2H3,(H,30,34).
What are the key properties of 2-(2-fluoro-4-pyrrolidin-3-ylphenyl)-7-methoxy-N-(1-methylpiperidin-4-yl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide?
2-(2-fluoro-4-pyrrolidin-3-ylphenyl)-7-methoxy-N-(1-methylpiperidin-4-yl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide has a molecular weight of 507.64 g/mol, XLogP of 4.26, 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-pyrrolidin-3-ylphenyl)-7-methoxy-N-(1-methylpiperidin-4-yl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide is sourced from PubChem (CID 170716959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).