2-[4-[(1S)-1-[acetyl(methyl)amino]butyl]-2-fluorophenyl]-N-[3-(4-fluoropiperidin-1-yl)propyl]-7-methoxyimidazo[2,1-b][1,3]benzothiazole-6-carboxamide

C32H39F2N5O3S — CID 170717095

IUPAC2-[4-[(1S)-1-[acetyl(methyl)amino]butyl]-2-fluorophenyl]-N-[3-(4-fluoropiperidin-1-yl)propyl]-7-methoxyimidazo[2,1-b][1,3]benzothiazole-6-carboxamide
SMILESCCC[C@@H](c1ccc(-c2cn3c(n2)sc2cc(C(=O)NCCCN4CCC(F)CC4)c(OC)cc23)c(F)c1)N(C)C(C)=O
InChIInChI=1S/C32H39F2N5O3S/c1-5-7-27(37(3)20(2)40)21-8-9-23(25(34)16-21)26-19-39-28-18-29(42-4)24(17-30(28)43-32(39)36-26)31(41)35-12-6-13-38-14-10-22(33)11-15-38/h8-9,16-19,22,27H,5-7,10-15H2,1-4H3,(H,35,41)/t27-/m0/s1
InChIKeyWPUGNEHWNQQAQH-MHZLTWQESA-N
MW611.76 g/mol
LogP6.24
Rot. Bonds11

About 2-[4-[(1S)-1-[acetyl(methyl)amino]butyl]-2-fluorophenyl]-N-[3-(4-fluoropiperidin-1-yl)propyl]-7-methoxyimidazo[2,1-b][1,3]benzothiazole-6-carboxamide

2-[4-[(1S)-1-[acetyl(methyl)amino]butyl]-2-fluorophenyl]-N-[3-(4-fluoropiperidin-1-yl)propyl]-7-methoxyimidazo[2,1-b][1,3]benzothiazole-6-carboxamide (PubChem CID 170717095) has the molecular formula C32H39F2N5O3S and a molecular weight of 611.76 g/mol. Its IUPAC name is 2-[4-[(1S)-1-[acetyl(methyl)amino]butyl]-2-fluorophenyl]-N-[3-(4-fluoropiperidin-1-yl)propyl]-7-methoxyimidazo[2,1-b][1,3]benzothiazole-6-carboxamide.

Molecular Properties

Compound Name2-[4-[(1S)-1-[acetyl(methyl)amino]butyl]-2-fluorophenyl]-N-[3-(4-fluoropiperidin-1-yl)propyl]-7-methoxyimidazo[2,1-b][1,3]benzothiazole-6-carboxamide
PubChem CID170717095
Molecular FormulaC32H39F2N5O3S
Molecular Weight611.76 g/mol
Exact Mass611.27
IUPAC Name2-[4-[(1S)-1-[acetyl(methyl)amino]butyl]-2-fluorophenyl]-N-[3-(4-fluoropiperidin-1-yl)propyl]-7-methoxyimidazo[2,1-b][1,3]benzothiazole-6-carboxamide
SMILESCCC[C@@H](c1ccc(-c2cn3c(n2)sc2cc(C(=O)NCCCN4CCC(F)CC4)c(OC)cc23)c(F)c1)N(C)C(C)=O
InChIInChI=1S/C32H39F2N5O3S/c1-5-7-27(37(3)20(2)40)21-8-9-23(25(34)16-21)26-19-39-28-18-29(42-4)24(17-30(28)43-32(39)36-26)31(41)35-12-6-13-38-14-10-22(33)11-15-38/h8-9,16-19,22,27H,5-7,10-15H2,1-4H3,(H,35,41)/t27-/m0/s1
InChIKeyWPUGNEHWNQQAQH-MHZLTWQESA-N
XLogP6.24
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.76
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[4-[(1S)-1-[acetyl(methyl)amino]butyl]-2-fluorophenyl]-N-[3-(4-fluoropiperidin-1-yl)propyl]-7-methoxyimidazo[2,1-b][1,3]benzothiazole-6-carboxamide?
The IUPAC name of 2-[4-[(1S)-1-[acetyl(methyl)amino]butyl]-2-fluorophenyl]-N-[3-(4-fluoropiperidin-1-yl)propyl]-7-methoxyimidazo[2,1-b][1,3]benzothiazole-6-carboxamide (CID 170717095) is 2-[4-[(1S)-1-[acetyl(methyl)amino]butyl]-2-fluorophenyl]-N-[3-(4-fluoropiperidin-1-yl)propyl]-7-methoxyimidazo[2,1-b][1,3]benzothiazole-6-carboxamide.
What is the SMILES notation for 2-[4-[(1S)-1-[acetyl(methyl)amino]butyl]-2-fluorophenyl]-N-[3-(4-fluoropiperidin-1-yl)propyl]-7-methoxyimidazo[2,1-b][1,3]benzothiazole-6-carboxamide?
The canonical SMILES for 2-[4-[(1S)-1-[acetyl(methyl)amino]butyl]-2-fluorophenyl]-N-[3-(4-fluoropiperidin-1-yl)propyl]-7-methoxyimidazo[2,1-b][1,3]benzothiazole-6-carboxamide is CCC[C@@H](c1ccc(-c2cn3c(n2)sc2cc(C(=O)NCCCN4CCC(F)CC4)c(OC)cc23)c(F)c1)N(C)C(C)=O.
What is the InChIKey of 2-[4-[(1S)-1-[acetyl(methyl)amino]butyl]-2-fluorophenyl]-N-[3-(4-fluoropiperidin-1-yl)propyl]-7-methoxyimidazo[2,1-b][1,3]benzothiazole-6-carboxamide?
The InChIKey is WPUGNEHWNQQAQH-MHZLTWQESA-N. The full InChI is InChI=1S/C32H39F2N5O3S/c1-5-7-27(37(3)20(2)40)21-8-9-23(25(34)16-21)26-19-39-28-18-29(42-4)24(17-30(28)43-32(39)36-26)31(41)35-12-6-13-38-14-10-22(33)11-15-38/h8-9,16-19,22,27H,5-7,10-15H2,1-4H3,(H,35,41)/t27-/m0/s1.
What are the key properties of 2-[4-[(1S)-1-[acetyl(methyl)amino]butyl]-2-fluorophenyl]-N-[3-(4-fluoropiperidin-1-yl)propyl]-7-methoxyimidazo[2,1-b][1,3]benzothiazole-6-carboxamide?
2-[4-[(1S)-1-[acetyl(methyl)amino]butyl]-2-fluorophenyl]-N-[3-(4-fluoropiperidin-1-yl)propyl]-7-methoxyimidazo[2,1-b][1,3]benzothiazole-6-carboxamide has a molecular weight of 611.76 g/mol, XLogP of 6.24, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1S)-1-[acetyl(methyl)amino]butyl]-2-fluorophenyl]-N-[3-(4-fluoropiperidin-1-yl)propyl]-7-methoxyimidazo[2,1-b][1,3]benzothiazole-6-carboxamide is sourced from PubChem (CID 170717095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).