[1-cyclopropyl-2-[4-[(2R)-oxolan-2-yl]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]-[3-(4-fluoropiperidin-1-yl)propylamino]methanol

C31H37FN4O2S — CID 167229820

IUPAC[1-cyclopropyl-2-[4-[(2R)-oxolan-2-yl]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]-[3-(4-fluoropiperidin-1-yl)propylamino]methanol
SMILESOC(NCCCN1CCC(F)CC1)c1ccc2c(c1)sc1nc(-c3ccc([C@H]4CCCO4)cc3)c(C3CC3)n12
InChIInChI=1S/C31H37FN4O2S/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/h4-7,10-11,19,22,24,26,30,33,37H,1-3,8-9,12-18H2/t26-,30?/m1/s1
InChIKeyJYSTXCJAIBNJSR-FIQOPJFZSA-N
MW548.73 g/mol
LogP6.35
Rot. Bonds9

About [1-cyclopropyl-2-[4-[(2R)-oxolan-2-yl]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]-[3-(4-fluoropiperidin-1-yl)propylamino]methanol

[1-cyclopropyl-2-[4-[(2R)-oxolan-2-yl]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]-[3-(4-fluoropiperidin-1-yl)propylamino]methanol (PubChem CID 167229820) has the molecular formula C31H37FN4O2S and a molecular weight of 548.73 g/mol. Its IUPAC name is [1-cyclopropyl-2-[4-[(2R)-oxolan-2-yl]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]-[3-(4-fluoropiperidin-1-yl)propylamino]methanol.

Molecular Properties

Compound Name[1-cyclopropyl-2-[4-[(2R)-oxolan-2-yl]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]-[3-(4-fluoropiperidin-1-yl)propylamino]methanol
PubChem CID167229820
Molecular FormulaC31H37FN4O2S
Molecular Weight548.73 g/mol
Exact Mass548.26
IUPAC Name[1-cyclopropyl-2-[4-[(2R)-oxolan-2-yl]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]-[3-(4-fluoropiperidin-1-yl)propylamino]methanol
SMILESOC(NCCCN1CCC(F)CC1)c1ccc2c(c1)sc1nc(-c3ccc([C@H]4CCCO4)cc3)c(C3CC3)n12
InChIInChI=1S/C31H37FN4O2S/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/h4-7,10-11,19,22,24,26,30,33,37H,1-3,8-9,12-18H2/t26-,30?/m1/s1
InChIKeyJYSTXCJAIBNJSR-FIQOPJFZSA-N
XLogP6.35
TPSA62.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.73
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-cyclopropyl-2-[4-[(2R)-oxolan-2-yl]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]-[3-(4-fluoropiperidin-1-yl)propylamino]methanol?
The IUPAC name of [1-cyclopropyl-2-[4-[(2R)-oxolan-2-yl]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]-[3-(4-fluoropiperidin-1-yl)propylamino]methanol (CID 167229820) is [1-cyclopropyl-2-[4-[(2R)-oxolan-2-yl]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]-[3-(4-fluoropiperidin-1-yl)propylamino]methanol.
What is the SMILES notation for [1-cyclopropyl-2-[4-[(2R)-oxolan-2-yl]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]-[3-(4-fluoropiperidin-1-yl)propylamino]methanol?
The canonical SMILES for [1-cyclopropyl-2-[4-[(2R)-oxolan-2-yl]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]-[3-(4-fluoropiperidin-1-yl)propylamino]methanol is OC(NCCCN1CCC(F)CC1)c1ccc2c(c1)sc1nc(-c3ccc([C@H]4CCCO4)cc3)c(C3CC3)n12.
What is the InChIKey of [1-cyclopropyl-2-[4-[(2R)-oxolan-2-yl]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]-[3-(4-fluoropiperidin-1-yl)propylamino]methanol?
The InChIKey is JYSTXCJAIBNJSR-FIQOPJFZSA-N. The full InChI is InChI=1S/C31H37FN4O2S/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/h4-7,10-11,19,22,24,26,30,33,37H,1-3,8-9,12-18H2/t26-,30?/m1/s1.
What are the key properties of [1-cyclopropyl-2-[4-[(2R)-oxolan-2-yl]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]-[3-(4-fluoropiperidin-1-yl)propylamino]methanol?
[1-cyclopropyl-2-[4-[(2R)-oxolan-2-yl]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]-[3-(4-fluoropiperidin-1-yl)propylamino]methanol has a molecular weight of 548.73 g/mol, XLogP of 6.35, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-cyclopropyl-2-[4-[(2R)-oxolan-2-yl]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]-[3-(4-fluoropiperidin-1-yl)propylamino]methanol is sourced from PubChem (CID 167229820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).