2-(5-fluoro-2,3-dihydro-1H-indol-6-yl)-N-[3-(4-fluoropiperidin-1-yl)propyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide

C26H27F2N5OS — CID 170717563

IUPAC2-(5-fluoro-2,3-dihydro-1H-indol-6-yl)-N-[3-(4-fluoropiperidin-1-yl)propyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide
SMILESO=C(NCCCN1CCC(F)CC1)c1ccc2c(c1)sc1nc(-c3cc4c(cc3F)CCN4)cn12
InChIInChI=1S/C26H27F2N5OS/c27-18-5-10-32(11-6-18)9-1-7-30-25(34)17-2-3-23-24(13-17)35-26-31-22(15-33(23)26)19-14-21-16(4-8-29-21)12-20(19)28/h2-3,12-15,18,29H,1,4-11H2,(H,30,34)
InChIKeyHADYIOVKROPANR-UHFFFAOYSA-N
MW495.60 g/mol
LogP4.88
Rot. Bonds6

About 2-(5-fluoro-2,3-dihydro-1H-indol-6-yl)-N-[3-(4-fluoropiperidin-1-yl)propyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide

2-(5-fluoro-2,3-dihydro-1H-indol-6-yl)-N-[3-(4-fluoropiperidin-1-yl)propyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide (PubChem CID 170717563) has the molecular formula C26H27F2N5OS and a molecular weight of 495.60 g/mol. Its IUPAC name is 2-(5-fluoro-2,3-dihydro-1H-indol-6-yl)-N-[3-(4-fluoropiperidin-1-yl)propyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide.

Molecular Properties

Compound Name2-(5-fluoro-2,3-dihydro-1H-indol-6-yl)-N-[3-(4-fluoropiperidin-1-yl)propyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide
PubChem CID170717563
Molecular FormulaC26H27F2N5OS
Molecular Weight495.60 g/mol
Exact Mass495.19
IUPAC Name2-(5-fluoro-2,3-dihydro-1H-indol-6-yl)-N-[3-(4-fluoropiperidin-1-yl)propyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide
SMILESO=C(NCCCN1CCC(F)CC1)c1ccc2c(c1)sc1nc(-c3cc4c(cc3F)CCN4)cn12
InChIInChI=1S/C26H27F2N5OS/c27-18-5-10-32(11-6-18)9-1-7-30-25(34)17-2-3-23-24(13-17)35-26-31-22(15-33(23)26)19-14-21-16(4-8-29-21)12-20(19)28/h2-3,12-15,18,29H,1,4-11H2,(H,30,34)
InChIKeyHADYIOVKROPANR-UHFFFAOYSA-N
XLogP4.88
TPSA61.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.60
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(5-fluoro-2,3-dihydro-1H-indol-6-yl)-N-[3-(4-fluoropiperidin-1-yl)propyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide?
The IUPAC name of 2-(5-fluoro-2,3-dihydro-1H-indol-6-yl)-N-[3-(4-fluoropiperidin-1-yl)propyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide (CID 170717563) is 2-(5-fluoro-2,3-dihydro-1H-indol-6-yl)-N-[3-(4-fluoropiperidin-1-yl)propyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide.
What is the SMILES notation for 2-(5-fluoro-2,3-dihydro-1H-indol-6-yl)-N-[3-(4-fluoropiperidin-1-yl)propyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide?
The canonical SMILES for 2-(5-fluoro-2,3-dihydro-1H-indol-6-yl)-N-[3-(4-fluoropiperidin-1-yl)propyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide is O=C(NCCCN1CCC(F)CC1)c1ccc2c(c1)sc1nc(-c3cc4c(cc3F)CCN4)cn12.
What is the InChIKey of 2-(5-fluoro-2,3-dihydro-1H-indol-6-yl)-N-[3-(4-fluoropiperidin-1-yl)propyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide?
The InChIKey is HADYIOVKROPANR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F2N5OS/c27-18-5-10-32(11-6-18)9-1-7-30-25(34)17-2-3-23-24(13-17)35-26-31-22(15-33(23)26)19-14-21-16(4-8-29-21)12-20(19)28/h2-3,12-15,18,29H,1,4-11H2,(H,30,34).
What are the key properties of 2-(5-fluoro-2,3-dihydro-1H-indol-6-yl)-N-[3-(4-fluoropiperidin-1-yl)propyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide?
2-(5-fluoro-2,3-dihydro-1H-indol-6-yl)-N-[3-(4-fluoropiperidin-1-yl)propyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide has a molecular weight of 495.60 g/mol, XLogP of 4.88, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-fluoro-2,3-dihydro-1H-indol-6-yl)-N-[3-(4-fluoropiperidin-1-yl)propyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide is sourced from PubChem (CID 170717563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).