1-cyclopropyl-N-[3-(4-fluoropiperidin-1-yl)propyl]-2-[4-[(2R)-oxolan-2-yl]phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide

C31H35FN4O2S — CID 166039206

IUPAC1-cyclopropyl-N-[3-(4-fluoropiperidin-1-yl)propyl]-2-[4-[(2R)-oxolan-2-yl]phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide
SMILESO=C(NCCCN1CCC(F)CC1)c1ccc2c(c1)sc1nc(-c3ccc([C@H]4CCCO4)cc3)c(C3CC3)n12
InChIInChI=1S/C31H35FN4O2S/c32-24-12-16-35(17-13-24)15-2-14-33-30(37)23-10-11-25-27(19-23)39-31-34-28(29(36(25)31)22-8-9-22)21-6-4-20(5-7-21)26-3-1-18-38-26/h4-7,10-11,19,22,24,26H,1-3,8-9,12-18H2,(H,33,37)/t26-/m1/s1
InChIKeyHOIAOZLRUXAAMB-AREMUKBSSA-N
MW546.71 g/mol
LogP6.50
Rot. Bonds8

About 1-cyclopropyl-N-[3-(4-fluoropiperidin-1-yl)propyl]-2-[4-[(2R)-oxolan-2-yl]phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide

1-cyclopropyl-N-[3-(4-fluoropiperidin-1-yl)propyl]-2-[4-[(2R)-oxolan-2-yl]phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide (PubChem CID 166039206) has the molecular formula C31H35FN4O2S and a molecular weight of 546.71 g/mol. Its IUPAC name is 1-cyclopropyl-N-[3-(4-fluoropiperidin-1-yl)propyl]-2-[4-[(2R)-oxolan-2-yl]phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide.

Molecular Properties

Compound Name1-cyclopropyl-N-[3-(4-fluoropiperidin-1-yl)propyl]-2-[4-[(2R)-oxolan-2-yl]phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide
PubChem CID166039206
Molecular FormulaC31H35FN4O2S
Molecular Weight546.71 g/mol
Exact Mass546.25
IUPAC Name1-cyclopropyl-N-[3-(4-fluoropiperidin-1-yl)propyl]-2-[4-[(2R)-oxolan-2-yl]phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide
SMILESO=C(NCCCN1CCC(F)CC1)c1ccc2c(c1)sc1nc(-c3ccc([C@H]4CCCO4)cc3)c(C3CC3)n12
InChIInChI=1S/C31H35FN4O2S/c32-24-12-16-35(17-13-24)15-2-14-33-30(37)23-10-11-25-27(19-23)39-31-34-28(29(36(25)31)22-8-9-22)21-6-4-20(5-7-21)26-3-1-18-38-26/h4-7,10-11,19,22,24,26H,1-3,8-9,12-18H2,(H,33,37)/t26-/m1/s1
InChIKeyHOIAOZLRUXAAMB-AREMUKBSSA-N
XLogP6.50
TPSA58.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.71
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-cyclopropyl-N-[3-(4-fluoropiperidin-1-yl)propyl]-2-[4-[(2R)-oxolan-2-yl]phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-N-[3-(4-fluoropiperidin-1-yl)propyl]-2-[4-[(2R)-oxolan-2-yl]phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide?
The IUPAC name of 1-cyclopropyl-N-[3-(4-fluoropiperidin-1-yl)propyl]-2-[4-[(2R)-oxolan-2-yl]phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide (CID 166039206) is 1-cyclopropyl-N-[3-(4-fluoropiperidin-1-yl)propyl]-2-[4-[(2R)-oxolan-2-yl]phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide.
What is the SMILES notation for 1-cyclopropyl-N-[3-(4-fluoropiperidin-1-yl)propyl]-2-[4-[(2R)-oxolan-2-yl]phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide?
The canonical SMILES for 1-cyclopropyl-N-[3-(4-fluoropiperidin-1-yl)propyl]-2-[4-[(2R)-oxolan-2-yl]phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide is O=C(NCCCN1CCC(F)CC1)c1ccc2c(c1)sc1nc(-c3ccc([C@H]4CCCO4)cc3)c(C3CC3)n12.
What is the InChIKey of 1-cyclopropyl-N-[3-(4-fluoropiperidin-1-yl)propyl]-2-[4-[(2R)-oxolan-2-yl]phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide?
The InChIKey is HOIAOZLRUXAAMB-AREMUKBSSA-N. The full InChI is InChI=1S/C31H35FN4O2S/c32-24-12-16-35(17-13-24)15-2-14-33-30(37)23-10-11-25-27(19-23)39-31-34-28(29(36(25)31)22-8-9-22)21-6-4-20(5-7-21)26-3-1-18-38-26/h4-7,10-11,19,22,24,26H,1-3,8-9,12-18H2,(H,33,37)/t26-/m1/s1.
What are the key properties of 1-cyclopropyl-N-[3-(4-fluoropiperidin-1-yl)propyl]-2-[4-[(2R)-oxolan-2-yl]phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide?
1-cyclopropyl-N-[3-(4-fluoropiperidin-1-yl)propyl]-2-[4-[(2R)-oxolan-2-yl]phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide has a molecular weight of 546.71 g/mol, XLogP of 6.50, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-N-[3-(4-fluoropiperidin-1-yl)propyl]-2-[4-[(2R)-oxolan-2-yl]phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide is sourced from PubChem (CID 166039206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).