N-[3-(6-fluoro-3-azabicyclo[3.1.1]heptan-3-yl)propyl]-2-[2-fluoro-4-[(2R)-pyrrolidin-2-yl]phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide

About N-[3-(6-fluoro-3-azabicyclo[3.1.1]heptan-3-yl)propyl]-2-[2-fluoro-4-[(2R)-pyrrolidin-2-yl]phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide

N-[3-(6-fluoro-3-azabicyclo[3.1.1]heptan-3-yl)propyl]-2-[2-fluoro-4-[(2R)-pyrrolidin-2-yl]phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide (PubChem CID 166039347) has the molecular formula C29H31F2N5OS and a molecular weight of 535.66 g/mol. Its IUPAC name is N-[3-(6-fluoro-3-azabicyclo[3.1.1]heptan-3-yl)propyl]-2-[2-fluoro-4-[(2R)-pyrrolidin-2-yl]phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide.

Molecular Properties

Compound Name	N-[3-(6-fluoro-3-azabicyclo[3.1.1]heptan-3-yl)propyl]-2-[2-fluoro-4-[(2R)-pyrrolidin-2-yl]phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide
PubChem CID	166039347
Molecular Formula	C29H31F2N5OS
Molecular Weight	535.66 g/mol
Exact Mass	535.22
IUPAC Name	N-[3-(6-fluoro-3-azabicyclo[3.1.1]heptan-3-yl)propyl]-2-[2-fluoro-4-[(2R)-pyrrolidin-2-yl]phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide
SMILES	O=C(NCCCN1CC2CC(C1)C2F)c1ccc2c(c1)sc1nc(-c3ccc([C@H]4CCCN4)cc3F)cn12
InChI	InChI=1S/C29H31F2N5OS/c30-22-12-17(23-3-1-8-32-23)4-6-21(22)24-16-36-25-7-5-18(13-26(25)38-29(36)34-24)28(37)33-9-2-10-35-14-19-11-20(15-35)27(19)31/h4-7,12-13,16,19-20,23,27,32H,1-3,8-11,14-15H2,(H,33,37)/t19?,20?,23-,27?/m1/s1
InChIKey	AUJFAAUHCAASSU-OOLBRTJOSA-N
XLogP	5.19
TPSA	61.67 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	7
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.66
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[3-(6-fluoro-3-azabicyclo[3.1.1]heptan-3-yl)propyl]-2-[2-fluoro-4-[(2R)-pyrrolidin-2-yl]phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide?

The IUPAC name of N-[3-(6-fluoro-3-azabicyclo[3.1.1]heptan-3-yl)propyl]-2-[2-fluoro-4-[(2R)-pyrrolidin-2-yl]phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide (CID 166039347) is N-[3-(6-fluoro-3-azabicyclo[3.1.1]heptan-3-yl)propyl]-2-[2-fluoro-4-[(2R)-pyrrolidin-2-yl]phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide.

What is the SMILES notation for N-[3-(6-fluoro-3-azabicyclo[3.1.1]heptan-3-yl)propyl]-2-[2-fluoro-4-[(2R)-pyrrolidin-2-yl]phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide?

The canonical SMILES for N-[3-(6-fluoro-3-azabicyclo[3.1.1]heptan-3-yl)propyl]-2-[2-fluoro-4-[(2R)-pyrrolidin-2-yl]phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide is O=C(NCCCN1CC2CC(C1)C2F)c1ccc2c(c1)sc1nc(-c3ccc([C@H]4CCCN4)cc3F)cn12.

What is the InChIKey of N-[3-(6-fluoro-3-azabicyclo[3.1.1]heptan-3-yl)propyl]-2-[2-fluoro-4-[(2R)-pyrrolidin-2-yl]phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide?

The InChIKey is AUJFAAUHCAASSU-OOLBRTJOSA-N. The full InChI is InChI=1S/C29H31F2N5OS/c30-22-12-17(23-3-1-8-32-23)4-6-21(22)24-16-36-25-7-5-18(13-26(25)38-29(36)34-24)28(37)33-9-2-10-35-14-19-11-20(15-35)27(19)31/h4-7,12-13,16,19-20,23,27,32H,1-3,8-11,14-15H2,(H,33,37)/t19?,20?,23-,27?/m1/s1.

What are the key properties of N-[3-(6-fluoro-3-azabicyclo[3.1.1]heptan-3-yl)propyl]-2-[2-fluoro-4-[(2R)-pyrrolidin-2-yl]phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide?

N-[3-(6-fluoro-3-azabicyclo[3.1.1]heptan-3-yl)propyl]-2-[2-fluoro-4-[(2R)-pyrrolidin-2-yl]phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide has a molecular weight of 535.66 g/mol, XLogP of 5.19, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(6-fluoro-3-azabicyclo[3.1.1]heptan-3-yl)propyl]-2-[2-fluoro-4-[(2R)-pyrrolidin-2-yl]phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide is sourced from PubChem (CID 166039347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).